Reference Index#
Module: Ssbd Core Ontology#
Classes#
Assessment#
| IRI | https://w3id.org/ssbd/Assessment |
| Annotations | |
|---|---|
| prefLabel | Assessment |
| definition | The process of evaluating the quality, performance, impact or other properties of a substance, product, or process. |
| Formal description | |
| subClassOf | Process |
| Subclasses | SSbDAssessment, SpecifiedAssessment |
| Restrictions | |
BooleanData#
| IRI | https://w3id.org/ssbd/BooleanData |
| Annotations | |
|---|---|
| prefLabel | BooleanData |
| seeAlso | https://www.w3.org/TR/xmlschema11-2/#boolean |
| definition | A symbolic data representing a boolean number. |
| Formal description | |
| subClassOf | SymbolicData |
ByteData#
| IRI | https://w3id.org/ssbd/ByteData |
| Annotations | |
|---|---|
| prefLabel | ByteData |
| seeAlso | https://www.w3.org/TR/xmlschema11-2/#byte |
| definition | A data representing a 8-bit integer number. |
| Formal description | |
| subClassOf | ShortData |
Computation#
| IRI | https://w3id.org/ssbd/Computation |
| Annotations | |
|---|---|
| prefLabel | Computation, Computation |
| definition | A process that deals with quantitative symbols (i.e. symbols associated with a quantitative oriented language)., Copmutation |
| Formal description | |
| subClassOf | Process |
| Subclasses | DataProcessing |
ComputationalTool#
| IRI | https://w3id.org/ssbd/ComputationalTool |
| Annotations | |
|---|---|
| prefLabel | ComputationalTool |
| definition | A software that performs a computation. |
| Formal description | |
| subClassOf | Software |
Example
Gromacs is a computational tool that solves Newton’s equations of motion.
Data#
| IRI | https://w3id.org/ssbd/Data |
| Annotations | |
|---|---|
| prefLabel | Data |
| definition | Contrast from variation of properties that is encoded by an agent and that can be decoded by another agent according to a specific rule. |
| Formal description | |
| subClassOf | Entity |
| Subclasses | DataModel, Software, SymbolicData, Information, Datum, Document, Dataset |
Dataset#
| IRI | https://w3id.org/ssbd/Dataset |
| Annotations | |
|---|---|
| prefLabel | Dataset |
| definition | Encoded data made of more than one datum. |
| Formal description | |
| subClassOf | Data |
| Restrictions | |
DateData#
| IRI | https://w3id.org/ssbd/DateData |
| Annotations | |
|---|---|
| prefLabel | DateData |
| seeAlso | https://www.w3.org/TR/xmlschema11-2/#date |
| definition | A symbolic data representing date. Format: YYYY-MM-DD (followed by an optional time zone offset, e.g. +01:00 for Central Europe). |
| Formal description | |
| subClassOf | SymbolicData |
DateTimeData#
| IRI | https://w3id.org/ssbd/DateTimeData |
| Annotations | |
|---|---|
| prefLabel | DateTimeData |
| seeAlso | https://www.w3.org/TR/xmlschema11-2/#dateTime |
| definition | A symbolic data representing datetime. Format: YYYY-MM-DDThh:mm:ss (followed by an optional time zone offset, e.g. +01:00 for Central Europe). |
| Formal description | |
| subClassOf | SymbolicData |
Datum#
| IRI | https://w3id.org/ssbd/Datum |
| Annotations | |
|---|---|
| prefLabel | Datum |
| definition | A self-consistent encoded data entity. |
| Formal description | |
| subClassOf | Data |
Description#
| IRI | https://w3id.org/ssbd/Description |
| Annotations | |
|---|---|
| prefLabel | Description |
| definition | A collection of properties that depicts an object. |
| scopeNote | A description is not atomic in the sense that it is made of more than one property. |
| Formal description | |
| subClassOf | Sign |
DomainOfApplicabilityStatus#
| IRI | https://w3id.org/ssbd/DomainOfApplicabilityStatus |
| Annotations | |
|---|---|
| prefLabel | DomainOfApplicabilityStatus |
| definition | A result of a model or software indicating whether an input is within the applicability domain of the model or software. Applicability domain refers to the range of conditions and limitations within which a model can be reliably applied. It is a critical factor in determining the accuracy and validity of a model, as it defines the scope of its predictions and identifies potential sources of uncertainty. The process of defining the applicability domain involves assessing the model's performance under different conditions and establishing the boundaries of its predictive capabilities. |
| scopeNote | It should take one of the following values: ssbd:undefined; ssbd:outOfDomain; ssbd:inDomain. |
| Formal description | |
| subClassOf | Property |
DoubleData#
| IRI | https://w3id.org/ssbd/DoubleData |
| Annotations | |
|---|---|
| prefLabel | DoubleData |
| seeAlso | https://www.w3.org/TR/xmlschema11-2/#double |
| definition | A symbolic data representing a 64-bit floating point numbers incl. ±Inf, ±0, NaN. |
| Formal description | |
| subClassOf | NumericalData |
FloatData#
| IRI | https://w3id.org/ssbd/FloatData |
| Annotations | |
|---|---|
| prefLabel | FloatData |
| seeAlso | https://www.w3.org/TR/xmlschema11-2/#float |
| definition | A symbolic data representing a 32-bit floating point numbers incl. ±Inf, ±0, NaN. |
| Formal description | |
| subClassOf | NumericalData |
Indicator#
| IRI | https://w3id.org/ssbd/Indicator |
| Annotations | |
|---|---|
| prefLabel | Indicator |
| altLabel | Descriptor, EndPoint |
| definition | A property that provides information about the state of a system. It simplifies complex realities into measurable values that can guide decisions. |
| scopeNote | https://www.ncbi.nlm.nih.gov/books/NBK338448/ |
| Formal description | |
| subClassOf | Property |
| Subclasses | Toxicity, ChemicalDescriptor |
Example
For a computation is an indicator a specific property/datum that is provided in the output.
Information#
| IRI | https://w3id.org/ssbd/Information |
| Annotations | |
|---|---|
| prefLabel | Information, Information |
| definition | Data with meaning (semiotic sign). |
| Formal description | |
| subClassOf | Sign, Data |
| Subclasses | MathematicalModel |
IntData#
| IRI | https://w3id.org/ssbd/IntData |
| Annotations | |
|---|---|
| prefLabel | IntData |
| seeAlso | https://www.w3.org/TR/xmlschema11-2/#int |
| definition | A data representing a 32-bit integer number. |
| Formal description | |
| subClassOf | LongData |
| Subclasses | ShortData |
IntegerData#
| IRI | https://w3id.org/ssbd/IntegerData |
| Annotations | |
|---|---|
| prefLabel | IntegerData |
| seeAlso | https://www.w3.org/TR/xmlschema11-2/#integer |
| definition | A data representing an arbritrary sized integer number. |
| Formal description | |
| subClassOf | NumericalData |
| Subclasses | LongData |
Interpreter#
| IRI | https://w3id.org/ssbd/Interpreter |
| Annotations | |
|---|---|
| prefLabel | Interpreter |
| definition | The agent that connects the sign to an entity in a semiotic (meaning-making) process. |
| Formal description | |
| subClassOf | Agent |
Example
A person (interpreter) that measures the length (sign) of an pencil (object).
LongData#
| IRI | https://w3id.org/ssbd/LongData |
| Annotations | |
|---|---|
| prefLabel | LongData |
| seeAlso | https://www.w3.org/TR/xmlschema11-2/#long |
| definition | A data representing a 64-bit integer number. |
| Formal description | |
| subClassOf | IntegerData |
| Subclasses | IntData |
MaterialProcess#
| IRI | https://w3id.org/ssbd/MaterialProcess |
| Annotations | |
|---|---|
| prefLabel | MaterialProcess |
| definition | A process that has material as input and output. |
| Formal description | |
| subClassOf | Process |
Matter#
| IRI | https://w3id.org/ssbd/Matter |
| Annotations | |
|---|---|
| prefLabel | Matter |
| definition | An entity that possess mass and occupies volume. |
| scopeNote | From the definition it follows that matter is an object with fermionic parts., The interpretation of the term "matter" is not univocal. Several concepts are labelled with this term, depending on the field of science. The concept mass is sometimes related to the term "matter", even if the former refers to a physical quantity (precisely defined by modern physics) while the latter is a type that qualifies a physical entity. It is possible to identify more than one concept that can be reasonably labelled with the term "matter". For example, it is possible to label as matter only the entities that are made up of atoms. Or more generally, we can be more fine-grained and call "matter" the entities that are made up of protons, neutrons or electrons, so that we can call matter also a neutron radiation or a cathode ray. A more fundamental approach taken here, considers matter as entities that are made of quarks and leptons, without excluding particles like the W and Z bosons that possess some mass, but are not fermions. This definition also include antimatter. |
| Formal description | |
| subClassOf | Entity |
| Subclasses | Substance, ChemicalEntity |
Measurement#
| IRI | https://w3id.org/ssbd/Measurement |
| Annotations | |
|---|---|
| prefLabel | Measurement |
| definition | An observation that results in a quantitative comparison of a 'property' of an 'object' with a standard reference based on a well defined mesurement procedure. |
| Formal description | |
| subClassOf | Process |
Model#
| IRI | https://w3id.org/ssbd/Model |
| Annotations | |
|---|---|
| prefLabel | Model, Model |
| definition | A useful simplified description of a selected part of the world. |
| scopeNote | A model is a sign that resembles or imitates an object, in shape, function or by sharing a similar logical structure. |
| Formal description | |
| subClassOf | Sign |
| Subclasses | FunctionalModel, ResemblanceModel, AnalogicalModel |
Example
Newton’s law of motion is a model for how a body will move when subjected to forces. A mouse can be seen as a model for a human (e.g. in medicine). An architectural floor plan is a model of a house.
NumericalData#
| IRI | https://w3id.org/ssbd/NumericalData |
| Annotations | |
|---|---|
| prefLabel | NumericalData |
| definition | A symbolic data representing a numerical value. |
| Formal description | |
| subClassOf | SymbolicData |
| Subclasses | IntegerData, FloatData, DoubleData |
Object#
| IRI | https://w3id.org/ssbd/Object |
| Annotations | |
|---|---|
| prefLabel | Object |
| altLabel | Continuant, Endurant |
| definition | An entity that has a temporal extension. |
| scopeNote | Object is the class of all individuals who's temporal parts are of the same type as the whole., Object individals will typically also be an individual of 'Matter'. However, when categorising something as an 'Object', the focus is on its existence (throughout one of more processes), while 'Matter' focuses on that it pocess mass and takes up volume and how it can further be categorised as |
| Formal description | |
| subClassOf | Entity |
| Subclasses | Participant, Person, Organization |
Participant#
| IRI | https://w3id.org/ssbd/Participant |
| Annotations | |
|---|---|
| prefLabel | Participant |
| definition | An object that participates to a process. |
| scopeNote | Mereologically participation means that the object is a spatial part of the process. |
| Formal description | |
| subClassOf | Object, Agent |
Example
A student during an examination. The student exists both before and after the examination.
Process#
| IRI | https://w3id.org/ssbd/Process |
| Annotations | |
|---|---|
| prefLabel | Process |
| altLabel | Occurent, Perdurant |
| definition | An activity with temporal parts. |
| scopeNote | The temporal parts of a process are not of the same type as the process itself. |
| Formal description | |
| subClassOf | Activity |
| Subclasses | Computation, Assessment, Measurement, MaterialProcess |
Profiler#
| IRI | https://w3id.org/ssbd/Profiler |
| Annotations | |
|---|---|
| prefLabel | Profiler |
| definition | A software that identify the affiliation of the target chemical(s) to preliminary defined categories (functional groups/alerts). |
| scopeNote | The outcome of the profiling determines the most appropriate way to search for analogues, but they are also useful for preliminary screening or prioritization of substances. |
| Formal description | |
| subClassOf | Software |
Property#
| IRI | https://w3id.org/ssbd/Property |
| Annotations | |
|---|---|
| prefLabel | Property |
| definition | An "atomic" sign that stands for a characteristic of an object that can be observed or detected in a semiotic process. |
| scopeNote | A property is atomic in the sense that is aimed to deliver one and one only aspect of the object. |
| Formal description | |
| subClassOf | Sign |
| Subclasses | Indicator, DomainOfApplicabilityStatus, PhysicalQuantity |
QSARSoftware#
| IRI | https://w3id.org/ssbd/QSARSoftware |
| Annotations | |
|---|---|
| prefLabel | QSARSoftware |
| definition | A software implementing a QSAR model. |
| Formal description | |
| subClassOf | Software |
| Restrictions |
|
ReliabilityDocument#
| IRI | https://w3id.org/ssbd/ReliabilityDocument |
| Annotations | |
|---|---|
| prefLabel | ReliabilityDocument |
| definition | xxx |
| Formal description | |
| subClassOf | Document |
SSbDAssessment#
| IRI | https://w3id.org/ssbd/SSbDAssessment |
| Annotations | |
|---|---|
| prefLabel | SSbDAssessment |
| definition | An assessment of the safety and sustainability of chemicals and materials across their life cycle. Assesses one or more ssbd dimension, through one ore more SSbDSpecifiedAssessments |
| Formal description | |
| subClassOf | Assessment |
| Restrictions |
|
SSbDDimension#
| IRI | https://w3id.org/ssbd/SSbDDimension |
| Annotations | |
|---|---|
| prefLabel | SSbDDimension |
| altLabel | Safe and Sustainable by Design Dimension |
| definition | Safe and sustainable by design (SSbD) can be described as an approach that focuses on providing a function (or service), while avoiding onerous environmental footprints and chemical properties that may be harmful to human health or the environment. In essence, the SSbD approach aims to identifying and minimizing, at an early phase of the innovation process, the impacts concerning safety for humans and the environment and for sustainability, minimizing the environmental footprint, in particular regarding climate change and resource use and, protecting ecosystems and biodiversity, taking a lifecycle perspective. The SSbD approach addresses the safety and sustainability of the material/ chemical/ product and associated processes along the whole life cycle, including all the steps of the research and development (R&D) phase, production, use, recycling, and disposal. |
| scopeNote | The superclass of all dimensions relevant for SSbD assessments. |
| source | https://www.oecd.org/content/dam/oecd/en/publications/reports/2022/10/sustainability-and-safe-and-sustainable-by-design-working-descriptions-for-the-safer-innovation-approach_1ba68750/a9a80171-en.pdf |
| Formal description | |
| subClassOf | Entity |
| Subclasses | SocialDimension, SocialSustainabilityDimension, EnvironmentalSustainabilityDimension, SustainabilityDimension, FunctionalityDimension, EnvironmentalDimension, EconomicSustainabilityDimension, SafetyDimension, EconomicDimension |
ShortData#
| IRI | https://w3id.org/ssbd/ShortData |
| Annotations | |
|---|---|
| prefLabel | ShortData |
| seeAlso | https://www.w3.org/TR/xmlschema11-2/#short |
| definition | A data representing a 16-bit integer number. |
| Formal description | |
| subClassOf | IntData |
| Subclasses | ByteData |
Sign#
| IRI | https://w3id.org/ssbd/Sign |
| Annotations | |
|---|---|
| prefLabel | Sign |
| definition | A sign that stands for an entity. |
| scopeNote | A sign is a part of a triadic semiotic (meaning-making) process, where an 'interpreter' connects a 'sign' to an entity (called 'referent'). |
| Formal description | |
| subClassOf | Entity |
| Subclasses | Property, Model, Information, Description |
Software#
| IRI | https://w3id.org/ssbd/Software |
| Annotations | |
|---|---|
| prefLabel | Software, Software |
| definition | All or part of the programs, procedures, rules, and associated documentation of an information processing system. |
| Formal description | |
| subClassOf | Data |
| Subclasses | Profiler, QSARSoftware, ComputationalTool, DataProcessingSoftware |
SpecifiedAssessment#
| IRI | https://w3id.org/ssbd/SpecifiedAssessment |
| Annotations | |
|---|---|
| prefLabel | SpecifiedAssessment |
| definition | An assessment that is focused on a specific aspect or dimension of safety and sustainability, such as functionality, safety, or environmental impact. |
| Formal description | |
| subClassOf | Assessment |
| Subclasses | FunctionalityAssessment, SustainabilityAssessment, SafetyAssessment |
SymbolicData#
| IRI | https://w3id.org/ssbd/SymbolicData |
| Annotations | |
|---|---|
| prefLabel | SymbolicData |
| seeAlso | https://www.w3.org/TR/2012/REC-owl2-syntax-20121211/#Datatype_Maps, https://www.w3.org/TR/2012/REC-xmlschema11-2-20120405/#built-in-datatypes |
| definition | The class for entities which stands for a specific data format expressed using a symbolic encoding. |
| Formal description | |
| subClassOf | Data |
| Subclasses | DateData, BooleanData, NumericalData, DateTimeData, TimeData |
TierLevel#
| IRI | https://w3id.org/ssbd/TierLevel |
| Annotations | |
|---|---|
| prefLabel | TierLevel |
| definition | Represent a tiered, iterative framework for evaluating chemical and material safety from early innovation to production. |
| scopeNote | This approach typically involves a three-tier system-ranging from qualitative, early-stage, in silico, and in vitro screening to, finally, advanced, quantitative, in vivo testing. |
| Formal description | |
| subClassOf | Entity |
TimeData#
| IRI | https://w3id.org/ssbd/TimeData |
| Annotations | |
|---|---|
| prefLabel | TimeData |
| seeAlso | https://www.w3.org/TR/xmlschema11-2/#time |
| definition | A symbolic data representing time. Format: hh:mm:ss (followed by an optional time zone offset, e.g. +01:00 for Central Europe). |
| Formal description | |
| subClassOf | SymbolicData |
Toxicity#
| IRI | https://w3id.org/ssbd/Toxicity |
| Annotations | |
|---|---|
| prefLabel | Toxicity |
| definition | A descriptor for a substance to cause harmful health effects. |
| scopeNote | The helth effects can strike a single cell, a group of cells, an organ system, or the entire body. A toxic effect may be visible damage, or a decrease in performance or function measurable only by a test., Toxicity is always related to a given measurement procedure. Hence, the user is expected to define spesific subclasses defining the measurement procedure that the toxicity is measured according to. |
| Formal description | |
| subClassOf | Indicator |
Object Properties#
assesses#
| IRI | https://w3id.org/ssbd/assesses |
| Annotations | |
|---|---|
| prefLabel | assesses |
| definition | Relates an assessment to a SSbD dimension. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, ObjectProperty, isOvercrossedBy |
| Domain | Assessment |
| Range | SSbDDimension |
attributed#
| IRI | https://w3id.org/ssbd/attributed |
| Annotations | |
|---|---|
| prefLabel | attributed |
| definition | Relates an agent to an entity via an activity that both the agent and entity participates to. |
| scopeNote | There may or may not be a causal interaction between the agent and entity., The activity is through overlapped by the agent and overcrossed by the entity. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, causedBy |
| Domain | Agent |
| Range | Entity |
causal#
| IRI | https://w3id.org/ssbd/causal |
| Annotations | |
|---|---|
| prefLabel | causal |
| definition | The root of all causal SSbD relations. |
| scopeNote | Causality is the fundamental concept describing how entities affect each other. |
| Formal description | |
| subPropertyOf | ObjectProperty |
causedBy#
| IRI | https://w3id.org/ssbd/causedBy |
| Annotations | |
|---|---|
| prefLabel | causedBy |
| definition | A relation between an entity that causally affects the subject. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, causal, wasInfluencedBy |
Example
John yesterday is the cause of John today, is an example of temporal-like causality. The desk supporting my laptop is a space-like causality.
chemicalClass#
| IRI | https://w3id.org/ssbd/chemicalClass |
| Annotations | |
|---|---|
| prefLabel | chemicalClass |
| definition | Relates an entity to a chemical class that the entity is relevant for. |
| Formal description | |
| subPropertyOf | ObjectProperty, standsFor |
| Domain | Entity |
| Range | Matter |
documentation#
| IRI | https://w3id.org/ssbd/documentation |
| Annotations | |
|---|---|
| prefLabel | documentation |
| definition | Relates a resource to a page or document documenting this resource. |
| Formal description | |
| subPropertyOf | ObjectProperty, page, isRepresentedBy |
| Domain | Resource |
| Range | Document |
equalsTo#
| IRI | https://w3id.org/ssbd/equalsTo |
| Annotations | |
|---|---|
| prefLabel | equalsTo |
| definition | The relation between two indeviduals representing the same entity. |
| Formal description | |
| subPropertyOf | ObjectProperty, SymmetricProperty, hasPart |
hasDatum#
| IRI | https://w3id.org/ssbd/hasDatum |
| Annotations | |
|---|---|
| prefLabel | hasDatum |
| definition | Relates a dataset to its datum. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, hasProperPart |
| Domain | Dataset |
| Range | Datum |
hasDescription#
| IRI | https://w3id.org/ssbd/hasDescription |
| Annotations | |
|---|---|
| prefLabel | hasDescription |
| definition | Connects a thing to a description (i.e. collection of properties) of the thing. |
| Formal description | |
| subPropertyOf | ObjectProperty, isRepresentedBy |
| Range | Description |
hasInput#
| IRI | https://w3id.org/ssbd/hasInput |
| Annotations | |
|---|---|
| prefLabel | hasInput |
| definition | Relates an activity to an entity that is input to the activity. |
| scopeNote | The activity A proper overlaps the entity E, where the non-overlapping part of E causes A. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, isOvercrossedBy |
| Domain | Activity |
| Range | Entity |
hasJunctionPart#
| IRI | https://w3id.org/ssbd/hasJunctionPart |
| Annotations | |
|---|---|
| prefLabel | hasJunctionPart |
| altLabel | hasSpatioTemporalPart |
| definition | The part is connected with the rest item or members with both hasNext (or its inverse) and hasContact relations. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, hasProperPart |
hasOutput#
| IRI | https://w3id.org/ssbd/hasOutput |
| Annotations | |
|---|---|
| prefLabel | hasOutput |
| definition | Relates an activity to an entity that is the output of the activity. |
| scopeNote | The activity A proper overlaps the entity E, where the non-overlapping part of E is caused by A. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, isOvercrossedBy |
| Domain | Activity |
| Range | Entity |
hasPart#
| IRI | https://w3id.org/ssbd/hasPart |
| Annotations | |
|---|---|
| prefLabel | hasPart |
| definition | The primitive relation that express the concept of an entity being part of another one. |
| scopeNote | OWL2 does not allow non-simple (e.g. transitive) properties to appear in disjoint property axioms. We therefore implement the transitivity of hasPart using SWRL rules instead of asserting it with owl:TransitiveProperty. |
| Formal description | |
| subPropertyOf | ObjectProperty, ReflexiveProperty, hasPart, overlaps |
hasParticipant#
| IRI | https://w3id.org/ssbd/hasParticipant |
| Annotations | |
|---|---|
| prefLabel | hasParticipant |
| definition | The relation between a process and an object participating to it, i.e. that is relevant to the process itself. |
| scopeNote | Participation is a parthood relation - you must be part of the process to contribute to it. A participant whose 4D extension is totally contained within the process. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, ObjectProperty, hasProperPart |
hasProperPart#
| IRI | https://w3id.org/ssbd/hasProperPart |
| Annotations | |
|---|---|
| prefLabel | hasProperPart |
| definition | The relation between an entity and one of its parts, when both entities are distinct. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, hasPart |
hasProperty#
| IRI | https://w3id.org/ssbd/hasProperty |
| Annotations | |
|---|---|
| prefLabel | hasProperty |
| definition | Connects a thing to one of its properties. |
| Formal description | |
| subPropertyOf | ObjectProperty, isRepresentedBy |
| Range | Property |
hasSoftware#
| IRI | https://w3id.org/ssbd/hasSoftware |
| Annotations | |
|---|---|
| prefLabel | hasSoftware |
| altLabel | hasSoftwareAgent |
| definition | Relates a computation to the software used to perform the computation. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, performedBy |
| Domain | Computation |
| Range | Software |
hasSpatialPart#
| IRI | https://w3id.org/ssbd/hasSpatialPart |
| Annotations | |
|---|---|
| prefLabel | hasSpatialPart |
| definition | A proper part of a whole, whose parts always cover the full temporal extension of the whole within a spatial interval. |
| scopeNote | The part is connected with the rest item or members with hasContact relations only (no hasNext). |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, hasProperPart |
hasSubProcess#
| IRI | https://w3id.org/ssbd/hasSubProcess |
| Annotations | |
|---|---|
| prefLabel | hasSubProcess |
| definition | The relation between a process and one of its process parts. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, hasProperPart |
| Domain | Process |
| Range | Process |
hasTemporalPart#
| IRI | https://w3id.org/ssbd/hasTemporalPart |
| Annotations | |
|---|---|
| prefLabel | hasTemporalPart |
| definition | A relation that identify a proper item part of the whole, whose parts always cover the full spatial extension of the whole within a time interval. |
| scopeNote | A temporal part of an item cannot both cause and be caused by any other proper part of the item. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, hasProperPart |
hasUnit#
| IRI | https://w3id.org/ssbd/hasMeasurementUnit |
| Annotations | |
|---|---|
| prefLabel | hasUnit |
| definition | Connects a property to its unit. |
| scopeNote | `ssbd:hasMeasurementUnit` is intended to refer to a unit in an existing unit ontology, like QUDT or EMMO. |
| Formal description | |
| subPropertyOf | ObjectProperty, hasDescription |
| Domain | Property |
implementsModel#
| IRI | https://w3id.org/ssbd/implementsModel |
| Annotations | |
|---|---|
| prefLabel | implementsModel |
| definition | Relates a software to the model it implements. |
| scopeNote | Semiotically a software can be seen as an executable sign that stands for the model it implements. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, ObjectProperty, standsFor |
| Domain | Software |
| Range | Model |
isAfter#
| IRI | https://w3id.org/ssbd/isAfter |
| Annotations | |
|---|---|
| prefLabel | isAfter |
| definition | A one-directional relation between an entity that affects the subject. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, causedBy |
isDescriptionOf#
| IRI | https://w3id.org/ssbd/isDescriptionOf |
| Annotations | |
|---|---|
| prefLabel | isDescriptionOf |
| definition | Connects a description to an entity. |
| Formal description | |
| subPropertyOf | ObjectProperty, standsFor |
| Domain | Description |
| Range | Entity |
isInterpretedBy#
| IRI | https://w3id.org/ssbd/isInterpretedBy |
| Annotations | |
|---|---|
| prefLabel | isInterpretedBy |
| definition | Connects a sign (e.g. a property) to an interpreter. |
| Formal description | |
| subPropertyOf | ObjectProperty, semiotical |
| Domain | Sign |
| Range | Interpreter |
isOvercrossedBy#
| IRI | https://w3id.org/ssbd/isOvercrossedBy |
| Annotations | |
|---|---|
| prefLabel | isOvercrossedBy |
| definition | The relation between an entity that overlaps another without having it as part. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, overlaps |
isPropertyOf#
| IRI | https://w3id.org/ssbd/isPropertyOf |
| Annotations | |
|---|---|
| prefLabel | isPropertyOf |
| definition | Connects a property to an entity. |
| Formal description | |
| subPropertyOf | ObjectProperty, standsFor |
| Domain | Property |
| Range | Entity |
isRepresentedBy#
| IRI | https://w3id.org/ssbd/isRepresentedBy |
| Annotations | |
|---|---|
| prefLabel | isRepresentedBy |
| definition | Connects an entity to a sign that stands for the entity. |
| Formal description | |
| subPropertyOf | ObjectProperty, semiotical |
| Domain | Entity |
| Range | Sign |
isSubmoduleOf#
| IRI | https://w3id.org/ssbd/isSubmoduleOf |
| Annotations | |
|---|---|
| prefLabel | isSubmoduleOf |
| altLabel | isSoftwareSubmoduleOf |
| definition | A parthood relation that relates a submodule of a software to the software. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, parthood |
| Domain | Software |
| Range | Software |
nonOverlaps#
| IRI | https://w3id.org/ssbd/nonOverlaps |
| Annotations | |
|---|---|
| prefLabel | nonOverlaps |
| definition | The relation between two individuals that does not share any parts. |
| Formal description | |
| subPropertyOf | ObjectProperty, SymmetricProperty, IrreflexiveProperty, parthood |
overlaps#
| IRI | https://w3id.org/ssbd/overlaps |
| Annotations | |
|---|---|
| prefLabel | overlaps |
| definition | The relation between two individuals representing entities that share at least one of their parts. |
| Formal description | |
| subPropertyOf | ObjectProperty, SymmetricProperty, ReflexiveProperty, parthood |
parthood#
| IRI | https://w3id.org/ssbd/parthood |
| Annotations | |
|---|---|
| prefLabel | parthood |
| definition | The root of SSbD parthood relations. |
| scopeNote | The SSbD parthood relations adhere to Atomistic General Extensional Mereology (AGEM). |
| Formal description | |
| subPropertyOf | ObjectProperty |
participatesTo#
| IRI | https://w3id.org/ssbd/participatesTo |
| Annotations | |
|---|---|
| prefLabel | participatesTo |
| definition | Relation an entity to an activity that it interacts with. |
| scopeNote | The entity through overlaps the activity. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, isOvercrossedBy |
| Domain | Entity |
| Range | Activity |
performedBy#
| IRI | https://w3id.org/ssbd/performedBy |
| Annotations | |
|---|---|
| prefLabel | performedBy |
| altLabel | hasIntentionalAgent |
| definition | Relates an activity to an intentional agent that drives the process. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, wasAssociatedWith |
| Range | IntentionalAgent |
performedWith#
| IRI | https://w3id.org/ssbd/performedWith |
| Annotations | |
|---|---|
| prefLabel | performedWith |
| altLabel | hasUnintentionalAgent |
| definition | Relates an activity to an unintentional agent that drives the process. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, wasAssociatedWith |
| Range | UnintentionalAgent |
priorRelease#
| IRI | https://w3id.org/ssbd/priorRelease |
| Annotations | |
|---|---|
| prefLabel | priorRelease |
| definition | Direct relation that relates a software to the most resent earlier release of the software. |
| scopeNote | Useful for tracking the provenance of software releases. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, causedBy |
| Domain | Software |
| Range | Software |
processedFrom#
| IRI | https://w3id.org/ssbd/processedFrom |
| Annotations | |
|---|---|
| prefLabel | processedFrom |
| definition | Indirect relation that relates the output of an activity to its input. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, isAfter |
semiotical#
| IRI | https://w3id.org/ssbd/semiotical |
| Annotations | |
|---|---|
| prefLabel | semiotical |
| definition | The base of all semiotic relations. |
| scopeNote | Semiotic relations take part in a triadic semiotic meaning-making process, where an 'interpreter' connects a 'sign' (e.g. a property) to an entity (called 'referent')., The semiotic relations in the SSbD Core Ontology are inspirred by EMMO, which in turn is based on the semiotic theory by Charles Sanders Peirce (1839-1914)., Semiotic relations can be seen as shortcuts that replaces a series of complex causal relations with a single relation. |
| Formal description | |
| subPropertyOf | ObjectProperty |
standsFor#
| IRI | https://w3id.org/ssbd/standsFor |
| Annotations | |
|---|---|
| prefLabel | standsFor |
| definition | Connects a sign (e.g. a property) to an entity (a 'referent'). |
| Formal description | |
| subPropertyOf | ObjectProperty, semiotical |
| Domain | Sign |
| Range | Entity |
subClassOf#
| IRI | http://www.w3.org/2000/01/rdf-schema#subClassOf |
| Formal description | |
|---|---|
| subPropertyOf | ObjectProperty |
tierLevel#
| IRI | https://w3id.org/ssbd/tierLevel |
| Annotations | |
|---|---|
| prefLabel | tierLevel |
| definition | Relate an entity to an SSbD tier level. |
| Formal description | |
| subPropertyOf | ObjectProperty, hasProperty |
| Domain | Entity |
| Range | TierLevel |
used#
| IRI | https://w3id.org/ssbd/used |
| Annotations | |
|---|---|
| prefLabel | used |
| definition | Relates an activity to an entity that it used. |
| scopeNote | The activity A proper overlaps the entity E, where the non-overlapping part of E causes A. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, used, hasInput |
| Domain | Activity |
| Range | Entity |
Example
For example, :baking :used :spoon, :egg, :oven .
wasAssociatedWith#
| IRI | https://w3id.org/ssbd/wasAssociatedWith |
| Annotations | |
|---|---|
| prefLabel | wasAssociatedWith |
| definition | Relates an activity to an agent that had some (unspecified) responsibility for the occurence of this activity. |
| scopeNote | The activity is through overlapped by the agent. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, wasAssociatedWith, isOvercrossedBy |
| Domain | Activity |
| Range | Agent |
wasAttributedTo#
| IRI | https://w3id.org/ssbd/wasAttributedTo |
| Annotations | |
|---|---|
| prefLabel | wasAttributedTo |
| definition | Relates an entity to an agent via an activity that both the entity and agent participates to. |
| scopeNote | The activity is through overlapped by the agent and overcrossed by the entity. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, wasAttributedTo, causedBy |
| Domain | Entity |
| Range | Agent |
wasDerivedBy#
| IRI | https://w3id.org/ssbd/wasDerivedBy |
| Annotations | |
|---|---|
| prefLabel | wasDerivedBy |
| definition | Indirect relation that relates the output entity of an activity to its input entity. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, processedFrom, wasDerivedBy |
| Domain | Entity |
| Range | Entity |
wasGeneratedBy#
| IRI | https://w3id.org/ssbd/wasGeneratedBy |
| Annotations | |
|---|---|
| prefLabel | wasGeneratedBy |
| definition | Relates an entity to the activity it was generated from. |
| scopeNote | The activity A proper overlaps the entity E, where the non-overlapping part of E is caused by A. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, wasGeneratedBy, isOvercrossedBy |
| Domain | Entity |
| Range | Activity |
wasInformedBy#
| IRI | https://w3id.org/ssbd/wasInformedBy |
| Annotations | |
|---|---|
| prefLabel | wasInformedBy |
| definition | A one-directional relation between an activity that affects the subject activity. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, isAfter, wasInformedBy |
| Domain | Activity |
| Range | Activity |
Data Properties#
hasAPI#
| IRI | https://w3id.org/ssbd/hasAPI |
| Annotations | |
|---|---|
| prefLabel | hasAPI |
| definition | Whether the software has an API. |
| Formal description | |
| subPropertyOf | DatatypeProperty |
| Domain | Software |
| Range | xsd:boolean |
hasDataValue#
| IRI | https://w3id.org/ssbd/hasDataValue |
| Annotations | |
|---|---|
| prefLabel | hasDataValue |
| definition | Relates a data individual to its literal value. |
| Formal description | |
| subPropertyOf | DatatypeProperty |
| Domain | Data |
hasGUI#
| IRI | https://w3id.org/ssbd/hasGUI |
| Annotations | |
|---|---|
| prefLabel | hasGUI |
| definition | Whether the software has a GUI. |
| Formal description | |
| subPropertyOf | DatatypeProperty |
| Domain | Software |
| Range | xsd:boolean |
Module: Reused Terms#
Classes#
Activity#
| IRI | http://www.w3.org/ns/prov#Activity |
| Formal description | |
|---|---|
| subClassOf | Thing |
| Subclasses | Process |
Agent#
| IRI | http://www.w3.org/ns/prov#Agent |
| Formal description | |
|---|---|
| subClassOf | Agent, Agent |
| Subclasses | Participant, UnintentionalAgent, Interpreter, IntentionalAgent, UnintentionalAgent, IntentionalAgent |
DataModel#
| IRI | https://w3id.org/emmo/domain/datamodel#DataModel |
| Annotations | |
|---|---|
| prefLabel | DataModel |
| definition | A data model describing the datum/properties of a dataset. |
| Formal description | |
| subClassOf | Data |
Distribution#
| IRI | http://www.w3.org/ns/dcat#Distribution |
| Annotations | |
|---|---|
| prefLabel | Distribution |
| definition | A specific representation of a dataset. A dataset might be available in multiple serializations that may differ in various ways, including natural language, media-type or format, schematic organization, temporal and spatial resolution, level of detail or profiles (which might specify any or all of the above). |
| Formal description | |
| subClassOf | Resource |
Document#
| IRI | http://xmlns.com/foaf/0.1/Document |
| Formal description | |
|---|---|
| subClassOf | Data |
| Subclasses | ReliabilityDocument, Rights Statement |
Entity#
| IRI | http://www.w3.org/ns/prov#Entity |
| Formal description | |
|---|---|
| subClassOf | Thing |
| Subclasses | Object, Data, Sign, TierLevel, Matter, SSbDDimension, Resource, Project |
IntentionalAgent#
| IRI | https://w3id.org/emmo/hume#IntentionalAgent |
| Annotations | |
|---|---|
| prefLabel | IntentionalAgent |
| definition | An agent that is driven by the intention to reach a defined objective in driving a process. |
| scopeNote | Intentionality is not limited to human agents, but in general to all agents that have the capacity to decide to act in driving a process according to a motivation, Intentionality will, as of today, normally apply to humans or decision systems designed by humans aimed for reaching a defined objective. |
| Formal description | |
| subClassOf | Agent, Agent |
License Document#
| IRI | http://purl.org/dc/terms/LicenseDocument |
| Formal description | |
|---|---|
| subClassOf | Rights Statement |
Resource#
| IRI | http://www.w3.org/ns/dcat#Resource |
| Annotations | |
|---|---|
| prefLabel | Resource |
| definition | Resource published or curated by a single agent. |
| scopeNote | The class of all catalogued resources, the Superclass of dcat:Dataset, dcat:DataService, dcat:Catalog and any other member of a dcat:Catalog. This class carries properties common to all catalogued resources, including datasets and data services. The instances of this class SHOULD be included in a catalog. The instances of this class SHOULD be included in a catalog. It is strongly recommended to use a more specific sub-class. When describing a resource which is not a dcat:Dataset or dcat:DataService, it is recommended to create a suitable sub-class of dcat:Resource, or use dcat:Resource with the dcterms:type property to indicate the specific type. |
| Formal description | |
| subClassOf | Entity |
| Subclasses | Distribution |
Rights Statement#
| IRI | http://purl.org/dc/terms/RightsStatement |
| Formal description | |
|---|---|
| subClassOf | Document |
| Subclasses | License Document |
UnintentionalAgent#
| IRI | https://w3id.org/emmo/hume#UnintentionalAgent |
| Annotations | |
|---|---|
| prefLabel | UnintentionalAgent |
| definition | An agent that is driven by the law of physics rather than the intention to reach a defined objective. |
| Formal description | |
| subClassOf | Agent, Agent |
Example
A catalyst.
Object Properties#
accessRights#
| IRI | http://purl.org/dc/terms/accessRights |
| Annotations | |
|---|---|
| prefLabel | accessRights |
| definition | Information about who can access the resource or an indication of its security status. |
| Formal description | |
| subPropertyOf | ObjectProperty, hasProperty |
| Domain | Resource |
| Range | Rights Statement |
creator#
| IRI | http://purl.org/dc/terms/creator |
| Annotations | |
|---|---|
| prefLabel | creator |
| definition | An entity responsible for producing the resource. |
| Formal description | |
| subPropertyOf | ObjectProperty, wasAttributedTo |
| Domain | Resource |
| Range | Agent |
curator#
| IRI | https://w3id.org/emmo/application/datadoc#curator |
| Annotations | |
|---|---|
| prefLabel | curator |
| definition | The agent that curated the resource. |
| Formal description | |
| subPropertyOf | ObjectProperty, wasAttributedTo |
| Domain | Resource |
| Range | Agent |
datamodel#
| IRI | https://w3id.org/emmo/domain/datamodel#datamodel |
| Annotations | |
|---|---|
| prefLabel | datamodel |
| altLabel | datamodelIRI |
| definition | URI of a data model describing the datum/properties of a dataset. |
| Formal description | |
| subPropertyOf | ObjectProperty, hasDescription |
| Range | DataModel |
license#
| IRI | http://purl.org/dc/terms/license |
| Annotations | |
|---|---|
| prefLabel | license |
| definition | A licence under which the resource is made available. |
| Formal description | |
| subPropertyOf | ObjectProperty, hasProperty |
| Domain | Resource |
| Range | License Document |
rightsHolder#
| IRI | http://purl.org/dc/terms/rightsHolder |
| Annotations | |
|---|---|
| description | A person or organization owning or managing rights over the resource. |
| Formal description | |
| subPropertyOf | ObjectProperty, isRepresentedBy |
| Range | Agent |
theme#
| IRI | http://www.w3.org/ns/dcat#theme |
| Annotations | |
|---|---|
| definition | A main category of the resource. A resource can have multiple themes. |
| scopeNote | The set of skos:Concepts used to categorize the resources are organized in a skos:ConceptScheme describing all the categories and their relations in the catalog. |
| Formal description | |
| subPropertyOf | ObjectProperty, hasProperty |
used#
| IRI | http://www.w3.org/ns/prov#used |
| Formal description | |
|---|---|
| subPropertyOf | ObjectProperty, wasInfluencedBy |
| Domain | Activity |
| Range | Entity |
wasAssociatedWith#
| IRI | http://www.w3.org/ns/prov#wasAssociatedWith |
| Formal description | |
|---|---|
| subPropertyOf | ObjectProperty, wasInfluencedBy |
| Domain | Activity |
| Range | Agent |
wasAttributedTo#
| IRI | http://www.w3.org/ns/prov#wasAttributedTo |
| Formal description | |
|---|---|
| subPropertyOf | ObjectProperty, wasInfluencedBy |
| Domain | Entity |
| Range | Agent |
wasInformedBy#
| IRI | http://www.w3.org/ns/prov#wasInformedBy |
| Formal description | |
|---|---|
| subPropertyOf | ObjectProperty, wasInfluencedBy |
| Domain | Activity |
| Range | Activity |
Data Properties#
datumDescription#
| IRI | https://w3id.org/emmo/domain/datamodel#datumDescription |
| Annotations | |
|---|---|
| prefLabel | datumDescription |
| definition | Human-readable description of the datum/property. |
| Formal description | |
| subPropertyOf | DatatypeProperty |
| Range | xsd:string |
datumName#
| IRI | https://w3id.org/emmo/domain/datamodel#datumName |
| Annotations | |
|---|---|
| prefLabel | datumName |
| definition | Name of the datum/property. |
| scopeNote | Typically the variable name used in a program or web interface. A string without spaces. |
| Formal description | |
| subPropertyOf | DatatypeProperty |
| Range | xsd:string |
datumShape#
| IRI | https://w3id.org/emmo/domain/datamodel#datumShape |
| Annotations | |
|---|---|
| prefLabel | datumShape |
| definition | Unit of the datum/property. |
| scopeNote | List of the dimension names if the datum/property is multi-dimensional. Leave empty if it is a scalar., Leave empty if scalar. |
| Formal description | |
| subPropertyOf | DatatypeProperty |
| Range | JSON |
datumType#
| IRI | https://w3id.org/emmo/domain/datamodel#datumType |
| Annotations | |
|---|---|
| prefLabel | datumType |
| definition | Type of the datum/property. |
| scopeNote | Use one of bool, int, float, string. For int and float the number of bits can be added. E.g. int32, float64. |
| Formal description | |
| subPropertyOf | DatatypeProperty |
| Range | xsd:string |
datumUnit#
| IRI | https://w3id.org/emmo/domain/datamodel#datumUnit |
| Annotations | |
|---|---|
| prefLabel | datumUnit |
| definition | Unit of the datum/property. |
| scopeNote | Use standard SI symbols., Leave empty if dimensionless. |
| Formal description | |
| subPropertyOf | DatatypeProperty |
| Range | xsd:string |
downloadURL#
| IRI | http://www.w3.org/ns/dcat#downloadURL |
| Annotations | |
|---|---|
| prefLabel | downloadURL |
| definition | A URL that is a direct link to a downloadable file in a given format. The format is indicated by the distribution's 'dterms:format' and/or 'dcat:mediaType'. |
| Formal description | |
| subPropertyOf | DatatypeProperty |
| Domain | Distribution |
| Range | xsd:anyURI |
releaseDate#
| IRI | http://purl.org/dc/terms/issued |
| Annotations | |
|---|---|
| prefLabel | releaseDate |
| altLabel | issued |
| definition | The date of formal issuance (e.g., publication) of the resource. |
| Formal description | |
| subPropertyOf | DatatypeProperty |
| Domain | Resource |
| Range | xsd:dateTime |
Annotation Properties#
abstract#
| IRI | http://purl.org/dc/terms/abstract |
| Formal description | |
|---|---|
| subPropertyOf | AnnotationProperty |
accessURL#
| IRI | http://www.w3.org/ns/dcat#accessURL |
| Annotations | |
|---|---|
| prefLabel | accessURL |
| definition | A URL that gives access to a Distribution of the Dataset. E.g. landing page, feed, SPARQL endpoint. Use for all cases except a simple download link, in which case downloadURL is preferred. |
| Formal description | |
| subPropertyOf | AnnotationProperty |
| Domain | Distribution |
| Range | xsd:anyURI |
altLabel#
| IRI | http://www.w3.org/2004/02/skos/core#altLabel |
| Formal description | |
|---|---|
| subPropertyOf | AnnotationProperty |
definition#
| IRI | http://www.w3.org/2004/02/skos/core#definition |
| Annotations | |
|---|---|
| prefLabel | definition |
| definition | A free-text account of the resource. |
| Formal description | |
| subPropertyOf | AnnotationProperty |
| Domain | Resource |
| Range | http://www.w3.org/1999/02/22-rdf-syntax-ns#langString |
description#
| IRI | http://purl.org/dc/terms/description |
| Annotations | |
|---|---|
| description | Description may include but is not limited to: an abstract, a table of contents, a graphical representation, or a free-text account of the resource. |
| Formal description | |
| subPropertyOf | AnnotationProperty |
doi#
| IRI | http://purl.org/ontology/bibo/doi |
| Formal description | |
|---|---|
| subPropertyOf | AnnotationProperty |
example#
| IRI | http://www.w3.org/2004/02/skos/core#example |
| Formal description | |
|---|---|
| subPropertyOf | AnnotationProperty |
format#
| IRI | http://purl.org/dc/terms/format |
| Annotations | |
|---|---|
| prefLabel | format |
| definition | The file format of the Distribution. |
| Formal description | |
| subPropertyOf | AnnotationProperty |
| Domain | Distribution |
homepage#
| IRI | http://xmlns.com/foaf/0.1/homepage |
| Formal description | |
|---|---|
| subPropertyOf | AnnotationProperty |
identifier#
| IRI | http://purl.org/dc/terms/identifier |
| Annotations | |
|---|---|
| prefLabel | identifier |
| definition | URI or other unique identifier of the resource being described. |
| Formal description | |
| subPropertyOf | AnnotationProperty |
| Domain | Agent |
introduction#
| IRI | https://w3id.org/widoco/vocab#introduction |
| Formal description | |
|---|---|
| subPropertyOf | AnnotationProperty |
keyword#
| IRI | http://www.w3.org/ns/dcat#keyword |
| Annotations | |
|---|---|
| prefLabel | keyword |
| definition | A keyword or tag describing the resource. |
| Formal description | |
| subPropertyOf | AnnotationProperty |
| Range | http://www.w3.org/1999/02/22-rdf-syntax-ns#langString |
logo#
| IRI | http://xmlns.com/foaf/0.1/logo |
| Formal description | |
|---|---|
| subPropertyOf | AnnotationProperty |
prefLabel#
| IRI | http://www.w3.org/2004/02/skos/core#prefLabel |
| Formal description | |
|---|---|
| subPropertyOf | AnnotationProperty |
preferredNamespacePrefix#
| IRI | http://purl.org/vocab/vann/preferredNamespacePrefix |
| Formal description | |
|---|---|
| subPropertyOf | AnnotationProperty |
preferredNamespaceUri#
| IRI | http://purl.org/vocab/vann/preferredNamespaceUri |
| Formal description | |
|---|---|
| subPropertyOf | AnnotationProperty |
scopeNote#
| IRI | http://www.w3.org/2004/02/skos/core#scopeNote |
| Annotations | |
|---|---|
| prefLabel | scopeNote |
| altLabel | scope note |
| definition | A note that helps to clarify the meaning and/or the use of a concept. |
| Formal description | |
| subPropertyOf | AnnotationProperty, note |
seeAlso#
| IRI | http://www.w3.org/2000/01/rdf-schema#seeAlso |
| Formal description | |
|---|---|
| subPropertyOf | AnnotationProperty |
source#
| IRI | http://purl.org/dc/terms/source |
| Annotations | |
|---|---|
| prefLabel | source |
| definition | A related resource from which the described resource is derived. |
| Formal description | |
| subPropertyOf | AnnotationProperty |
title#
| IRI | http://purl.org/dc/terms/title |
| Annotations | |
|---|---|
| prefLabel | title |
| definition | A name given to the resource. |
| Formal description | |
| subPropertyOf | AnnotationProperty |
| Domain | Resource |
| Range | http://www.w3.org/1999/02/22-rdf-syntax-ns#langString |
version#
| IRI | http://www.w3.org/ns/dcat#version |
| Annotations | |
|---|---|
| prefLabel | version |
| definition | Version indicator (name or identifier) of a resource. |
| Formal description | |
| subPropertyOf | AnnotationProperty |
| Domain | Resource |
Module: Matter#
Classes#
AdvancedMaterial#
| IRI | https://w3id.org/ssbd/AdvancedMaterial |
| Annotations | |
|---|---|
| prefLabel | AdvancedMaterial |
| definition | A designed material tailored to simultaneously meet two or more pre-defined criteria. |
| Formal description | |
| subClassOf | ArtificialMaterial, MaterialByFunction |
AmorphousMaterial#
| IRI | https://w3id.org/emmo/hume#AmorphousMaterial |
| Annotations | |
|---|---|
| prefLabel | AmorphousMaterial |
| altLabel | NonCrystallineMaterial |
| definition | A solid lacking a repeating, ordered atomic structure (long-range order). |
| scopeNote | A amorphous material resembles a frozen liquid with atoms arranged randomly, unlike crystalline solids with periodic patterns, leading to properties like no sharp melting point, irregular shapes, and isotropic characteristics (uniform properties in all directions). |
| Formal description | |
| subClassOf | MaterialByStructure |
ArtificialMaterial#
| IRI | https://w3id.org/emmo/hume#ArtificialMaterial |
| Annotations | |
|---|---|
| prefLabel | ArtificialMaterial |
| definition | Any substance engineered or created by humans, often to mimic or improve upon natural materials. |
| scopeNote | Artificial materials are typically engineered through chemical synthesis from natural raw materials like oil or coal, resulting in polymers such as plastics, nylon, or polyester, designed for specific, enhanced properties like strength, durability, or moldability not found in nature. |
| Formal description | |
| subClassOf | MaterialByOrigin |
| Subclasses | AdvancedMaterial, ManufacturedMaterial |
Atom#
| IRI | https://w3id.org/emmo/hume#Atom |
| Annotations | |
|---|---|
| prefLabel | Atom |
| altLabel | ChemicalElement |
| definition | A standalone atom has direct part one 'nucleus' and one 'electron_cloud'. An O 'atom' within an O₂ 'molecule' is an 'e-bonded_atom'. In this material branch, H atom is a particular case, with respect to higher atomic number atoms, since as soon as it shares its electron it has no nucleus entangled electron cloud. We cannot say that H₂ molecule has direct part two H atoms, but has direct part two H nucleus. |
| scopeNote | An 'atom' is a 'nucleus' surrounded by an 'electron_cloud', i.e. a quantum system made of one or more bounded electrons. |
| Formal description | |
| subClassOf | MolecularEntity |
| Subclasses | StandaloneAtom, BondedAtom, Atom |
BiocompatibleMaterial#
| IRI | https://w3id.org/ssbd/BiocompatibleMaterial |
| Annotations | |
|---|---|
| prefLabel | BiocompatibleMaterial |
| definition | Material designed to be biocompatible for implantation in the body, such as artificial joints or tissue scaffolds. |
| Formal description | |
| subClassOf | MaterialByFunction |
BondedAtom#
| IRI | https://w3id.org/emmo/hume#BondedAtom |
| Annotations | |
|---|---|
| prefLabel | BondedAtom |
| definition | A bonded atom that shares at least one electron to the atom-based entity of which is part of. |
| scopeNote | A real bond between atoms is always something hybrid between covalent, metallic and ionic. In general, metallic and ionic bonds have atoms sharing electrons., The bond types that are covered by this definition are the strong electronic bonds: covalent, metallic and ionic., This class can be used to represent molecules as simplified quantum systems, in which outer molecule shared electrons are un-entangled with the inner shells of the atoms composing the molecule. |
| Formal description | |
| subClassOf | Atom |
CeramicMaterial#
| IRI | https://w3id.org/emmo/hume#CeramicMaterial |
| Annotations | |
|---|---|
| prefLabel | CeramicMaterial |
| altLabel | Ceramic |
| definition | An inorganic non-metallic solid made from elements (metals, non-metals, semi-metals like silicon) combined into compounds (oxides, carbides, nitrides) that are typically hard, strong, brittle, corrosion-resistant, and good insulators. |
| scopeNote | Ceramic materials are hardened by intense heat and typically used from pottery and tiles to advanced electronics and aerospace parts. |
| Formal description | |
| subClassOf | MaterialByType |
ChemicalCompound#
| IRI | https://w3id.org/emmo/hume#ChemicalCompound |
| Annotations | |
|---|---|
| prefLabel | ChemicalCompound |
| seeAlso | https://en.wikipedia.org/wiki/Chemical_compound |
| definition | A chemical substance composed of many identical molecules (or molecular entities) composed of atoms from more than one element held together by chemical bonds. |
| Formal description | |
| subClassOf | ChemicalSubstance |
| Subclasses | OrganicCompound, InorganicCompound |
ChemicalEntity#
| IRI | https://w3id.org/emmo/hume#ChemicalEntity |
| Annotations | |
|---|---|
| prefLabel | ChemicalEntity |
| definition | The union of ChemicalSubstance and MolecularEntity. |
| scopeNote | A chemical entity comprises the two different ways to represents matter: as single recognizable particle entity (molecular entity) and as a composition of particle entities (substance). This distinction is not well assessed in actual chemical nomenclature, in which an element name refers to both the pure elemental substance or the atom. In the EMMO we force the adoption of a more strict categorization based on mereotopology. The class Material hosts the subclasses for which a substance can be identified without necessarily considering its nature of molecule/atom or substance (e.g. hydrocarbon is the class of both hydrocarbon molecules or gases). |
| Formal description | |
| subClassOf | Matter |
| Subclasses | MolecularEntity, ChemicalSubstance, ChemicalEntity |
ChemicalSubstance#
| IRI | https://w3id.org/emmo/hume#ChemicalSubstance |
| Annotations | |
|---|---|
| prefLabel | ChemicalSubstance |
| seeAlso | https://doi.org/10.1351/goldbook.C01039 |
| definition | Matter of constant composition best characterized by the entities (molecules, formula units, atoms) it is composed of. |
| scopeNote | A chemical substance is always composed of more than one molecular entity. It lays in the continuum or mesoscopic domain. |
| Formal description | |
| subClassOf | ChemicalEntity, Substance |
| Subclasses | ChemicalCompound, ElementalSubstance, ChemicalSubstance |
CompactMaterial#
| IRI | https://w3id.org/emmo/hume#CompactMaterial |
| Annotations | |
|---|---|
| prefLabel | CompactMaterial |
| definition | A solid material whose particles are closely and firmly packed together, resulting in a high density, solid structure without significant internal voids or cavities. |
| Formal description | |
| subClassOf | MaterialByCompactness, Solid |
CompositeMaterial#
| IRI | https://w3id.org/emmo/hume#CompositeMaterial |
| Annotations | |
|---|---|
| prefLabel | CompositeMaterial |
| altLabel | Composite |
| definition | A material that contains two or more constituent materials. |
| Formal description | |
| subClassOf | MaterialByType |
| Subclasses | NanoComposite |
CondensedMatter#
| IRI | https://w3id.org/emmo/hume#CondensedMatter |
| Annotations | |
|---|---|
| prefLabel | CondensedMatter |
| definition | Solid or liquid matter. |
| scopeNote | The subject of condensed matter physics that deals with the macroscopic and microscopic physical properties of matter, especially the solid and liquid phases which arise from electromagnetic forces between atoms. More generally, the subject deals with "condensed" phases of matter: systems of many constituents with strong interactions between them. |
| Formal description | |
| subClassOf | StateOfMatter |
| Subclasses | Solid, Liquid |
ContinuumSubstance#
| IRI | https://w3id.org/emmo/hume#ContinuumSubstance |
| Annotations | |
|---|---|
| prefLabel | ContinuumSubstance |
| definition | A state that is a collection of sufficiently large number of other parts such that: - it is the bearer of qualities that can exists only by the fact that it is a sum of parts - the smallest partition dV of the state volume in which we are interested in, contains enough parts to be statistically consistent: n [#/m3] x dV [m3] >> 1 |
| scopeNote | A continuum is made of a sufficient number of parts that it continues to exists as continuum individual even after the loss of one of them i.e. a continuum is a redundant., A continuum is not necessarily small (i.e. composed by the minimum amount of sates to fulfill the definition). A single continuum individual can be the whole fluid in a pipe., A continuum is the bearer of properties that are generated by the interactions of parts such as viscosity and thermal or electrical conductivity. |
| Formal description | |
| subClassOf | Substance |
| Subclasses | Mixture, StateOfMatter, PhaseOfMatter |
CrystallineMaterial#
| IRI | https://w3id.org/emmo/hume#CrystallineMaterial |
| Annotations | |
|---|---|
| prefLabel | CrystallineMaterial |
| definition | A solid where atoms, ions, or molecules are arranged in a highly ordered, repeating, three-dimensional pattern, forming a crystal lattice that extends throughout the substance, giving it characteristic geometric shapes and distinct physical properties like sharp melting points, unlike amorphous solids with random structures. |
| Formal description | |
| subClassOf | MaterialByStructure, Solid |
ElectronicMaterial#
| IRI | https://w3id.org/ssbd/ElectronicMaterial |
| Annotations | |
|---|---|
| prefLabel | ElectronicMaterial |
| definition | A material for electronic applications, like silicon used in computer chips, solar cells, and circuits. |
| Formal description | |
| subClassOf | MaterialByFunction |
ElementalSubstance#
| IRI | https://w3id.org/emmo/hume#ElementalSubstance |
| Annotations | |
|---|---|
| prefLabel | ElementalSubstance |
| altLabel | PureSubstance |
| seeAlso | https://doi.org/10.1351/goldbook.C01022 |
| definition | A chemical substance composed of atoms with the same number of protons in the atomic nucleus. |
| Formal description | |
| subClassOf | ChemicalSubstance |
EnergyMaterial#
| IRI | https://w3id.org/ssbd/EnergyMaterial |
| Annotations | |
|---|---|
| prefLabel | EnergyMaterial |
| definition | A material for energy applications, including energy generation, storage, and conversion, such as batteries, supercapacitors, and fuel cells. |
| Formal description | |
| subClassOf | MaterialByFunction |
Fluid#
| IRI | https://w3id.org/emmo/hume#Fluid |
| Annotations | |
|---|---|
| prefLabel | Fluid |
| definition | A continuum that has no fixed shape and yields easily to external pressure. |
| Formal description | |
| subClassOf | StateOfMatter |
| Subclasses | Plasma, Liquid, Gas |
Example
Gas, liquid, plasma,
Gas#
| IRI | https://w3id.org/emmo/hume#Gas |
| Annotations | |
|---|---|
| prefLabel | Gas |
| definition | Gas is a compressible fluid, a state of matter that has no fixed shape and no fixed volume. |
| Formal description | |
| subClassOf | Fluid |
GranularMaterial#
| IRI | https://w3id.org/emmo/hume#GranularMaterial |
| Annotations | |
|---|---|
| prefLabel | GranularMaterial |
| definition | A granular material is a conglomeration of discrete solid, macroscopic particles that are large enough to avoid thermal motion fluctuations, and characterized by a loss of energy whenever the particles interact. |
| Formal description | |
| subClassOf | MaterialByCompactness |
| Subclasses | Powder |
InorganicCompound#
| IRI | https://w3id.org/emmo/hume#InorganicCompound |
| Annotations | |
|---|---|
| prefLabel | InorganicCompound |
| seeAlso | https://en.wikipedia.org/wiki/Inorganic_compound |
| definition | A chemical compound that is not organic. |
| Formal description | |
| subClassOf | ChemicalCompound |
IonAtom#
| IRI | https://w3id.org/emmo/hume#IonAtom |
| Annotations | |
|---|---|
| prefLabel | IonAtom |
| definition | A standalone atom with an unbalanced number of electrons with respect to its atomic number. |
| Formal description | |
| subClassOf | StandaloneAtom |
Liquid#
| IRI | https://w3id.org/emmo/hume#Liquid |
| Annotations | |
|---|---|
| prefLabel | Liquid |
| definition | A liquid is a nearly incompressible fluid that conforms to the shape of its container but retains a (nearly) constant volume independent of pressure. |
| Formal description | |
| subClassOf | CondensedMatter, Fluid |
MacroMolecule#
| IRI | https://w3id.org/ssbd/MacroMolecule |
| Annotations | |
|---|---|
| prefLabel | MacroMolecule |
| definition | A molecule with a specific weight larger than 5000 dalton. |
| Formal description | |
| subClassOf | Molecule |
MagneticMaterial#
| IRI | https://w3id.org/ssbd/MagneticMaterial |
| Annotations | |
|---|---|
| prefLabel | MagneticMaterial |
| definition | A material for magnetic applications, like for data storage, motors, and transformers (e.g., iron, ferrite). |
| Formal description | |
| subClassOf | MaterialByFunction |
ManufacturedMaterial#
| IRI | https://w3id.org/emmo/hume#ManufacturedMaterial |
| Annotations | |
|---|---|
| prefLabel | ManufacturedMaterial |
| Formal description | |
| subClassOf | ArtificialMaterial |
Material#
| IRI | https://w3id.org/emmo/hume#Material |
| Annotations | |
|---|---|
| prefLabel | Material |
| definition | The class of individuals standing for an amount of ordinary matter substance. |
| scopeNote | A instance of a material (e.g. nitrogen) can represent any state of matter. The fact that the individual also belongs to other classes (e.g. Gas) would reveal the actual form in which the material is found., A material may be either a mesoscopic or a continuum substance., Material usually means some definite kind, quality, or quantity of matter, especially as intended for use. |
| Formal description | |
| subClassOf | Substance |
| Subclasses | MaterialByCompactness, MaterialBySize, MaterialByOrigin, MaterialByFunction, MaterialByClassicalMaterialsScience, MaterialByForceResponse |
MaterialByClassicalMaterialsScience#
| IRI | https://w3id.org/emmo/hume#MaterialByClassicalMaterialsScience |
| Annotations | |
|---|---|
| prefLabel | MaterialByClassicalMaterialsScience |
| Formal description | |
| subClassOf | Material |
| Subclasses | MaterialByType, MaterialByStructure |
MaterialByCompactness#
| IRI | https://w3id.org/emmo/hume#MaterialByCompactness |
| Annotations | |
|---|---|
| prefLabel | MaterialByCompactness |
| Formal description | |
| subClassOf | Material |
| Subclasses | GranularMaterial, CompactMaterial |
MaterialByForceResponse#
| IRI | https://w3id.org/emmo/hume#MaterialByForceResponse |
| Annotations | |
|---|---|
| prefLabel | MaterialByForceResponse |
| Formal description | |
| subClassOf | Material |
MaterialByFunction#
| IRI | https://w3id.org/emmo/hume#MaterialByFunction |
| Annotations | |
|---|---|
| prefLabel | MaterialByFunction |
| Formal description | |
| subClassOf | Material |
| Subclasses | MagneticMaterial, StructuralMaterial, BiocompatibleMaterial, AdvancedMaterial, EnergyMaterial, ElectronicMaterial, OpticalMaterial |
MaterialByOrigin#
| IRI | https://w3id.org/emmo/hume#MaterialByOrigin |
| Annotations | |
|---|---|
| prefLabel | MaterialByOrigin |
| Formal description | |
| subClassOf | Material |
| Subclasses | NaturalMaterial, ArtificialMaterial |
MaterialBySize#
| IRI | https://w3id.org/emmo/hume#MaterialBySize |
| Annotations | |
|---|---|
| prefLabel | MaterialBySize |
| Formal description | |
| subClassOf | Material |
| Subclasses | NanoMaterial |
MaterialByStructure#
| IRI | https://w3id.org/emmo/hume#MaterialByStructure |
| Annotations | |
|---|---|
| prefLabel | MaterialByStructure |
| Formal description | |
| subClassOf | MaterialByClassicalMaterialsScience |
| Subclasses | CrystallineMaterial, AmorphousMaterial |
MaterialByType#
| IRI | https://w3id.org/emmo/hume#MaterialByType |
| Annotations | |
|---|---|
| prefLabel | MaterialByType |
| definition | Categorisation of matter by its type. |
| Formal description | |
| subClassOf | MaterialByClassicalMaterialsScience |
| Subclasses | CompositeMaterial, CeramicMaterial, PolymericMaterial, MetallicMaterial |
MesoscopicSubstance#
| IRI | https://w3id.org/emmo/hume#MesoscopicSubstance |
| Annotations | |
|---|---|
| prefLabel | MesoscopicSubstance |
| definition | A matter that is not a particulate matter and that does not fullfill the criteria of being a continuum substance. |
| scopeNote | Mesoscopic substances typically exist on a length scale between atoms and molecules and macroscopic (bulk) substances. They are typically in the range of some nanometers to about a micrometer and often exhibit unique physical properties due to their size and shape. |
| Formal description | |
| subClassOf | Substance |
Example
nanoparticle, quantum dot, carbon nanotupe
MetallicMaterial#
| IRI | https://w3id.org/emmo/hume#MetallicMaterial |
| Annotations | |
|---|---|
| prefLabel | MetallicMaterial |
| definition | Inorganic substance, consisting of one or more metallic elements. |
| scopeNote | Metallic materials are known for their shiny luster, excellent electrical/thermal conductivity, malleability (shapable by hammering), and ductility (can be drawn into wires), due to metallic bonding (shared electrons); they often form alloys (like steel from iron/carbon) to enhance these properties for diverse applications. |
| Formal description | |
| subClassOf | MaterialByType |
Mixture#
| IRI | https://w3id.org/emmo/hume#Mixture |
| Annotations | |
|---|---|
| prefLabel | Mixture |
| definition | A continuum substance made up of two or more different substances which are physically (not chemically) combined. |
| Formal description | |
| subClassOf | ContinuumSubstance |
MolecularEntity#
| IRI | https://w3id.org/emmo/hume#MolecularEntity |
| Annotations | |
|---|---|
| prefLabel | MolecularEntity |
| definition | Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity that can undergo a chemical reaction. |
| scopeNote | Molecular entity is used as a general term for singular entities, irrespective of their nature, while chemical species stands for sets or ensembles of molecular entities. Note that the name of a compound may refer to the respective molecular entity or to the chemical species, |
| Formal description | |
| subClassOf | ChemicalEntity |
| Subclasses | Molecule, PolyAtomicEntity, Atom, MolecularEntity |
Example
Hydrogen molecule is an adequate definition of a certain molecular entity for some purposes, whereas for others it is necessary to distinguish the electronic state and/or vibrational state and/or nuclear spin, etc. of the hydrogen molecule.
Methane, may mean a single molecule of CH4 (molecular entity) or a molar amount, specified or not (chemical species), participating in a reaction. The degree of precision necessary to describe a molecular entity depends on the context.
Molecule#
| IRI | https://w3id.org/emmo/hume#Molecule |
| Annotations | |
|---|---|
| prefLabel | Molecule |
| definition | An atom-based state defined by an exact number of e-bonded atomic species and an electron cloud made of the shared electrons. |
| scopeNote | An entity is called essential if removing one direct part will lead to a change in entity class. An entity is called redundant if removing one direct part will not lead to a change in entity class., This definition states that this object is a non-periodic set of atoms or a set with a finite periodicity. Removing an atom from the state will result in another type of atom_based state. e.g. you cannot remove H from H₂0 without changing the molecule type (essential). However, you can remove a C from a nanotube (redundant). C60 fullerene is a molecule, since it has a finite periodicity and is made of a well defined number of atoms (essential). A C nanotube is not a molecule, since it has an infinite periodicity (redundant). |
| Formal description | |
| subClassOf | MolecularEntity |
| Subclasses | Protein, SmallMolecule, MacroMolecule |
Example
H₂0, C₆H₁₂O₆, CH₄
NanoComposite#
| IRI | https://w3id.org/ssbd/NanoComposite |
| Annotations | |
|---|---|
| prefLabel | NanoComposite |
| definition | A composite material with at least one physically or chemically distinct region or collection of regions having at least one dimension in the range of 1-100 nm. |
| Formal description | |
| subClassOf | NanoStructuredMaterial, CompositeMaterial |
NanoFiber#
| IRI | https://w3id.org/ssbd/NanoFiber |
| Annotations | |
|---|---|
| prefLabel | NanoFiber |
| definition | A material with two dimensions in the range of 1-100 nm. |
| scopeNote | Nanofibers are often considered to be 1-dimensional nanomaterials. |
| Formal description | |
| subClassOf | NanoObject |
| Subclasses | NanoRod, NanoTube |
NanoMaterial#
| IRI | https://w3id.org/emmo/hume#NanoMaterial |
| Annotations | |
|---|---|
| prefLabel | NanoMaterial |
| definition | Material with any external dimension in the nanoscale or having internal structure or surface structure in the nanoscale, i.e. in the range of 1-100 nm. |
| scopeNote | The above definition comes from ISO 80004-1:2023. |
| Formal description | |
| subClassOf | MaterialBySize |
| Subclasses | NanoObject, NanoStructuredMaterial |
NanoObject#
| IRI | https://w3id.org/ssbd/NanoObject |
| Annotations | |
|---|---|
| prefLabel | NanoObject |
| definition | Material with any external dimension in the nanoscale, i.e. in the range of 1-100 nm. |
| Formal description | |
| subClassOf | NanoMaterial |
| Subclasses | NanoFiber, NanoPlate, NanoParticle |
NanoParticle#
| IRI | https://w3id.org/ssbd/NanoParticle |
| Annotations | |
|---|---|
| prefLabel | NanoParticle |
| definition | A material with all dimensions in the range of 1-100 nm. |
| scopeNote | Nanoparticles are often considered to be 0-dimensional nanomaterials. |
| Formal description | |
| subClassOf | NanoObject |
NanoPlate#
| IRI | https://w3id.org/ssbd/NanoPlate |
| Annotations | |
|---|---|
| prefLabel | NanoPlate |
| definition | A material with one dimension in the range of 1-100 nm. |
| scopeNote | Nanoplates are often considered to be 2-dimensional nanomaterials. |
| Formal description | |
| subClassOf | NanoObject |
NanoRod#
| IRI | https://w3id.org/ssbd/NanoRod |
| Annotations | |
|---|---|
| prefLabel | NanoRod |
| definition | A solid nanofiber. |
| Formal description | |
| subClassOf | NanoFiber |
NanoStructuredMaterial#
| IRI | https://w3id.org/ssbd/NanoStructuredMaterial |
| Annotations | |
|---|---|
| prefLabel | NanoStructuredMaterial |
| definition | A material with at least one physically or chemically distinct region with at least one dimension in the range of 1-100 nm. |
| scopeNote | Nanostructured materials are considered to be 3-dimensional nanomaterials. |
| Formal description | |
| subClassOf | NanoMaterial |
| Subclasses | NanoComposite |
NanoTube#
| IRI | https://w3id.org/ssbd/NanoTube |
| Annotations | |
|---|---|
| prefLabel | NanoTube |
| definition | A hollow nanofiber. |
| Formal description | |
| subClassOf | NanoFiber |
NaturalMaterial#
| IRI | https://w3id.org/emmo/hume#NaturalMaterial |
| Annotations | |
|---|---|
| prefLabel | NaturalMaterial |
| definition | A Material occurring in nature, without the need of human intervention. |
| Formal description | |
| subClassOf | MaterialByOrigin |
NeutralAtom#
| IRI | https://w3id.org/emmo/hume#NeutralAtom |
| Annotations | |
|---|---|
| prefLabel | NeutralAtom |
| definition | A standalone atom that has no net charge. |
| Formal description | |
| subClassOf | StandaloneAtom |
OpticalMaterial#
| IRI | https://w3id.org/ssbd/OpticalMaterial |
| Annotations | |
|---|---|
| prefLabel | OpticalMaterial |
| definition | A material for optical applications. Designed for specific interactions with light, such as fiber optics, lasers, or transparent coatings. |
| Formal description | |
| subClassOf | MaterialByFunction |
OrganicCompound#
| IRI | https://w3id.org/emmo/hume#OrganicCompound |
| Annotations | |
|---|---|
| prefLabel | OrganicCompound |
| seeAlso | https://en.wikipedia.org/wiki/Organic_compound |
| definition | A chemical compound containing carbon atoms. |
| scopeNote | The definition of organic compound is based on the IUPAC Gold Book. However, sometimes an organic compound is defined as a chemical compound that contains a carbon-hydrogen or carbon-carbon bond. Also, some carbon-containing compounds are typically not classified as organic, like carbides, carbonates, and cyanides. |
| Formal description | |
| subClassOf | ChemicalCompound |
PhaseOfMatter#
| IRI | https://w3id.org/emmo/hume#PhaseOfMatter |
| Annotations | |
|---|---|
| prefLabel | PhaseOfMatter |
| altLabel | Phase |
| definition | A matter object throughout which all physical properties of a material are essentially uniform. |
| scopeNote | In the physical sciences, a phase is a region of space (a thermodynamic system), throughout which all physical properties of a material are essentially uniform. Examples of physical properties include density, index of refraction, magnetization and chemical composition. A simple description is that a phase is a region of material that is chemically uniform, physically distinct, and (often) mechanically separable. In a system consisting of ice and water in a glass jar, the ice cubes are one phase, the water is a second phase, and the humid air is a third phase over the ice and water. The glass of the jar is another separate phase. The term phase is sometimes used as a synonym for state of matter, but there can be several immiscible phases of the same state of matter. Also, the term phase is sometimes used to refer to a set of equilibrium states demarcated in terms of state variables such as pressure and temperature by a phase boundary on a phase diagram. Because phase boundaries relate to changes in the organization of matter, such as a change from liquid to solid or a more subtle change from one crystal structure to another, this latter usage is similar to the use of "phase" as a synonym for state of matter. However, the state of matter and phase diagram usages are not commensurate with the formal definition given above and the intended meaning must be determined in part from the context in which the term is used. |
| Formal description | |
| subClassOf | ContinuumSubstance |
Plasma#
| IRI | https://w3id.org/emmo/hume#Plasma |
| Annotations | |
|---|---|
| prefLabel | Plasma |
| definition | A fluid in which a gas is ionized to a level where its electrical conductivity allows long-range electric and magnetic fields to dominate its behaviour. |
| Formal description | |
| subClassOf | Fluid |
PolyAtomicEntity#
| IRI | https://w3id.org/emmo/hume#PolyAtomicEntity |
| Annotations | |
|---|---|
| prefLabel | PolyAtomicEntity |
| definition | An entity made of two or more bonded atoms. |
| Formal description | |
| subClassOf | MolecularEntity |
| Subclasses | PolyatomicEntity |
PolymericMaterial#
| IRI | https://w3id.org/emmo/hume#PolymericMaterial |
| Annotations | |
|---|---|
| prefLabel | PolymericMaterial |
| definition | A substance made of macromolecules formed by linking many smaller, repeating chemical units called monomers into long chains or networks, resulting in unique properties like toughness, elasticity, or flexibility, found in both natural forms (like DNA, protein) and synthetic plastics, rubbers, and fibers. |
| Formal description | |
| subClassOf | MaterialByType |
Powder#
| IRI | https://w3id.org/emmo/hume#Powder |
| Annotations | |
|---|---|
| prefLabel | Powder |
| definition | A powder is a granular material composed of many very fine dry solid particles that may flow freely when shaken or tilted. |
| Formal description | |
| subClassOf | GranularMaterial |
Protein#
| IRI | https://w3id.org/ssbd/Protein |
| Annotations | |
|---|---|
| prefLabel | Protein |
| definition | A large molecule made of long chains of amino acids. |
| Formal description | |
| subClassOf | Molecule |
SmallMolecule#
| IRI | https://w3id.org/ssbd/MicroMolecule |
| Annotations | |
|---|---|
| prefLabel | SmallMolecule |
| altLabel | MicroMolecule |
| definition | A molecule with a specific weight smaller than 1000 dalton. |
| Formal description | |
| subClassOf | Molecule |
Solid#
| IRI | https://w3id.org/emmo/hume#Solid |
| Annotations | |
|---|---|
| prefLabel | Solid |
| definition | A continuum characterized by structural rigidity and resistance to changes of shape or volume, that retains its shape and density when not confined. |
| Formal description | |
| subClassOf | CondensedMatter |
| Subclasses | CompactMaterial, CrystallineMaterial |
StandaloneAtom#
| IRI | https://w3id.org/emmo/hume#StandaloneAtom |
| Annotations | |
|---|---|
| prefLabel | StandaloneAtom |
| definition | An atom that does not share electrons with other atoms. |
| Formal description | |
| subClassOf | Atom |
| Subclasses | NeutralAtom, IonAtom |
StateOfMatter#
| IRI | https://w3id.org/emmo/hume#StateOfMatter |
| Annotations | |
|---|---|
| prefLabel | StateOfMatter |
| definition | A superclass made as the disjoint union of all the form under which matter can exist. |
| scopeNote | In physics, a state of matter is one of the distinct forms in which matter can exist. Four states of matter are observable in everyday life: solid, liquid, gas, and plasma. |
| Formal description | |
| subClassOf | ContinuumSubstance |
| Subclasses | Fluid, CondensedMatter |
StructuralMaterial#
| IRI | https://w3id.org/ssbd/StructuralMaterial |
| Annotations | |
|---|---|
| prefLabel | StructuralMaterial |
| definition | A material Designed to bear loads and provide mechanical strength, stiffness, and durability (e.g., steel for bridges, concrete for buildings, aerospace alloys). |
| Formal description | |
| subClassOf | MaterialByFunction |
Substance#
| IRI | https://w3id.org/emmo/hume#Substance |
| Annotations | |
|---|---|
| prefLabel | Substance |
| definition | A matter entity characterised by the fact that it possesses some homogeneous properties or identification criteria. |
| Formal description | |
| subClassOf | Matter |
| Subclasses | ContinuumSubstance, ChemicalSubstance, Material, MesoscopicSubstance |
Example
A litre of water.
A pen can be classified as a substance (although it has parts with different properties) since it can be identified as being solid.
Module: Ssbd Taxonomy#
Classes#
AcidificationImpactCategory#
| IRI | https://w3id.org/ssbd/AcidificationImpactAssessment |
| Annotations | |
|---|---|
| prefLabel | AcidificationImpactCategory |
| altLabel | Acidification Impact Category |
| definition | The acidification impact category in a Life Cycle Assessment (LCA) provides assessment of the environmental damage caused by acidifying emissions, such as sulphur and nitrogen compounds released into the air. |
| scopeNote | This is a LCA impact category. |
| Formal description | |
| subClassOf | LifeCycleAssessmentImpactCategory |
AcuteToxicityAssessment#
| IRI | https://w3id.org/ssbd/AcuteToxicityAssessment |
| Annotations | |
|---|---|
| prefLabel | AcuteToxicityAssessment |
| altLabel | Acute Toxicity Assessment |
| definition | Assessment of the general toxic effects of a single dose or multiple doses of a chemical or product, within 24 hours by a particular route (oral, dermal, inhalation), and that occur during a subsequent 21-day observation period (to permit appearance of toxicity in susceptible organ system). |
| source | https://joint-research-centre.ec.europa.eu/projects-and-activities/reference-and-measurement/european-union-reference-laboratories/eu-reference-laboratory-alternatives-animal-testing-eurl-ecvam/alternative-methods-toxicity-testing/validated-test-methods-health-effects/acute-toxicity_en |
| Formal description | |
| subClassOf | HazardIdentificationHumanHealth |
AmbientAirQualityAssessment#
| IRI | https://w3id.org/ssbd/AmbientAirQualityAssessment |
| Annotations | |
|---|---|
| prefLabel | AmbientAirQualityAssessment |
| altLabel | Ambient Air Quality Assessment |
| definition | Assessing the concentration of air pollutants in ambient air. |
| Formal description | |
| subClassOf | ExposureAssessmentEnvironment |
AquaticToxicityFreshwater#
| IRI | https://w3id.org/ssbd/AquaticToxicityFreshwater |
| Annotations | |
|---|---|
| prefLabel | AquaticToxicityFreshwater |
| altLabel | Aquatic Toxicity Freshwater |
| definition | Assessment of effects of a chemical on organisms living in freshwater; generally determined with organisms representing the three trophic levels: 1) Algae or plants, representing "primary producers"; 2) Invertebrates (e.g. crustaceans such as Daphnia spp.), representing "primary consumers/secondary producers"; 3) Vertebrates (usually fish), representing "secondary consumers". |
| source | https://joint-research-centre.ec.europa.eu/projects-and-activities/reference-and-measurement/european-union-reference-laboratories/eu-reference-laboratory-alternatives-animal-testing-eurl-ecvam/alternative-methods-toxicity-testing/validated-test-methods-health-effects/aquatic-toxicity_en |
| Formal description | |
| subClassOf | EnvironmentalRiskAssessment |
AquaticToxicityMarine#
| IRI | https://w3id.org/ssbd/AquaticToxicityMarine |
| Annotations | |
|---|---|
| prefLabel | AquaticToxicityMarine |
| altLabel | Aquatic Toxicity Marine |
| definition | Assessment of effects of a chemical on organisms living in the marine environment. |
| Formal description | |
| subClassOf | EnvironmentalRiskAssessment |
BioaccumulationAssessment#
| IRI | https://w3id.org/ssbd/BioaccumulationAssessment |
| Annotations | |
|---|---|
| prefLabel | BioaccumulationAssessment |
| altLabel | Bioaccumulation Assessment |
| definition | Assessing the bioaccumulation potential of a chemical. |
| scopeNote | https://doi.org/10.1351/PAC-REC-08-07-09 |
| Formal description | |
| subClassOf | ExposureAssessmentEnvironment |
BiodegradabilityAssessment#
| IRI | https://w3id.org/ssbd/BiodegradabilityAssessment |
| Annotations | |
|---|---|
| prefLabel | BiodegradabilityAssessment |
| altLabel | Biodegradability Assessment |
| definition | Assessing the biodegradability of a chemical or material. |
| Formal description | |
| subClassOf | ExposureAssessmentEnvironment |
BiodiversityAssessment#
| IRI | https://w3id.org/ssbd/BiodiversityAssessment |
| Annotations | |
|---|---|
| prefLabel | BiodiversityAssessment |
| altLabel | Biodiversity Assessment |
| definition | Biodiversity assessments typically consist of identifying species and evaluating one or more metrics: (1) species richness (number of species), (2) evenness (ratio of various species), and/or (3) character diversity (phenotypic difference). |
| source | https://doi.org/10.3732/ajb.1000296 |
| Formal description | |
| subClassOf | EnvironmentalSustainabilityAssessment |
BulkModulusAssessment#
| IRI | https://w3id.org/ssbd/BulkModulusAssessment |
| Annotations | |
|---|---|
| prefLabel | BulkModulusAssessment |
| altLabel | Bulk Modulus Assessment |
| definition | Assessment of bulk modulus of materials. |
| Formal description | |
| subClassOf | MechanicalPropertiesAssessment |
CarcinogenicityAssessment#
| IRI | https://w3id.org/ssbd/CarcinogenicityAssessment |
| Annotations | |
|---|---|
| prefLabel | CarcinogenicityAssessment |
| altLabel | Carcinogenicity Assessment |
| definition | Test(s) carried out over a sufficient time to detect any possible carcinogenic effect of a test substance. |
| scopeNote | Carcinogenicity is the ability of chemical, physical, or biological agents, to induce or promote malignant neoplasms, and thus cancer. |
| source | https://doi.org/10.1039/9781782623724 |
| Formal description | |
| subClassOf | HazardIdentificationHumanHealth |
DensityAssessment#
| IRI | https://w3id.org/ssbd/DensityAssessment |
| Annotations | |
|---|---|
| prefLabel | DensityAssessment |
| altLabel | Density Assessment |
| definition | Assessment of density of chemicals and materials. |
| Formal description | |
| subClassOf | PhysicalPropertiesAssessment |
DevelopmentalNeurotoxicityAssessment#
| IRI | https://w3id.org/ssbd/DevelopmentalNeurotoxicityAssessment |
| Annotations | |
|---|---|
| prefLabel | DevelopmentalNeurotoxicityAssessment |
| altLabel | Developmental Neurotoxicity Assessment |
| definition | Assessments that allows detection of substance-induced changes in the structural or functional integrity of the nervous system of a developing organism. |
| Formal description | |
| subClassOf | HazardIdentificationHumanHealth |
EconomicDimension#
| IRI | https://w3id.org/ssbd/EconomicDimension |
| Annotations | |
|---|---|
| prefLabel | EconomicDimension |
| altLabel | Economic Dimension |
| definition | The dimension of economic impact in the context of SSbD assessments. |
| Formal description | |
| subClassOf | SSbDDimension |
EconomicSustainabilityAssessment#
| IRI | https://w3id.org/ssbd/EconomicSustainabilityAssessment |
| Annotations | |
|---|---|
| prefLabel | EconomicSustainabilityAssessment |
| altLabel | Economic Sustainability Assessment |
| definition | Assessment of economic sustainability aspects of chemicals and materials during production, transport, use, and disposal. |
| scopeNote | The superclass of all SSbD Assessments within the economic sustainability dimension. |
| Formal description | |
| subClassOf | SustainabilityAssessment |
| Subclasses | ExternalitiesAssessment |
| Restrictions | |
EconomicSustainabilityDimension#
| IRI | https://w3id.org/ssbd/EconomicSustainabilityDimension |
| Annotations | |
|---|---|
| prefLabel | EconomicSustainabilityDimension |
| altLabel | Economic Sustainability Dimension |
| definition | The dimension of economic sustainability within the SSbD framework. |
| Formal description | |
| subClassOf | SSbDDimension |
EndocrineToxicityAssessment#
| IRI | https://w3id.org/ssbd/EndocrineToxicityAssessment |
| Annotations | |
|---|---|
| prefLabel | EndocrineToxicityAssessment |
| altLabel | Endocrine Toxicity Assessment |
| definition | Assessing effects on chemicals on the hormone systems in humans leading to reproductive, developmental, or metabolic adverse effect. |
| scopeNote | Endocrine toxicity results when a chemical interferes with the synthesis, secretion, transport, metabolism, binding action, or elimination of hormones necessary for endocrine functions resulting in loss of normal tissue function, development, growth, or reproduction. |
| Formal description | |
| subClassOf | HazardIdentificationHumanHealth |
EnergyConsumptionAssessment#
| IRI | https://w3id.org/ssbd/EnergyConsumptionAssessment |
| Annotations | |
|---|---|
| prefLabel | EnergyConsumptionAssessment |
| altLabel | Energy Consumption Assessment |
| definition | Assessing the energy consumption during the life cycle of chemicals and materials. |
| Formal description | |
| subClassOf | EnvironmentalSustainabilityAssessment |
| Subclasses | FossilFuelEnergyConsumptionAssessment, RenewableEnergyConsumptionAssessment |
EnvironmentalDimension#
| IRI | https://w3id.org/ssbd/EnvironmentalDimension |
| Annotations | |
|---|---|
| prefLabel | EnvironmentalDimension |
| definition | The dimension of environmental impact in the context of SSbD assessments. |
| Formal description | |
| subClassOf | SSbDDimension |
EnvironmentalExternalitiesAssessment#
| IRI | https://w3id.org/ssbd/EnvironmentalExternalitiesAssessment |
| Annotations | |
|---|---|
| prefLabel | EnvironmentalExternalitiesAssessment |
| altLabel | Environmental Externalities Assessment |
| definition | Assessment of environmental externalities. |
| scopeNote | Environmental Externalities Assessment is the formal procedure used to quantify and evaluate the uncompensated costs or benefits that economic activities impose on the environment. These costs are not often reflected in market prices, leading to misallocation of resources and distorted economic incentives. The assessment aims to internalise these overlooked environmental impacts. |
| Formal description | |
| subClassOf | ExternalitiesAssessment |
EnvironmentalRiskAssessment#
| IRI | https://w3id.org/ssbd/EnvironmentalRiskAssessment |
| Annotations | |
|---|---|
| prefLabel | EnvironmentalRiskAssessment |
| altLabel | Environmental Risk Assessment |
| definition | Estimate of the probability that harm will result from a defined exposure to a substance in an environmental medium. |
| scopeNote | Environmental Risk Assessment (ERA) focuses on the risks that chemicals pose to ecological organisms, including plants and forests. |
| source | https://doi.org/10.1039/9781782623724 |
| Formal description | |
| subClassOf | SafetyAssessment |
| Subclasses | SedimentToxicity, TerrestrialToxicity, AquaticToxicityMarine, AquaticToxicityFreshwater |
EnvironmentalSustainabilityAssessment#
| IRI | https://w3id.org/ssbd/EnvironmentalSustainabilityAssessment |
| Annotations | |
|---|---|
| prefLabel | EnvironmentalSustainabilityAssessment |
| altLabel | Environmental Sustainability Assessment |
| definition | Assessment of environmental sustainability aspects of chemicals and materials during production, transport, use, and disposal. |
| scopeNote | The superclass of all SSbD Assessments within the environmental sustainability dimension. |
| Formal description | |
| subClassOf | SustainabilityAssessment |
| Subclasses | LifeCycleAssessmentImpactCategory, EnergyConsumptionAssessment, ResourceAssessmentLand, ResourceAssessmentFossilFuel, ResourceAssessmentMinerals, ResourceAssessmentWater, BiodiversityAssessment |
| Restrictions | |
EnvironmentalSustainabilityDimension#
| IRI | https://w3id.org/ssbd/EnvironmentalSustainabilityDimension |
| Annotations | |
|---|---|
| prefLabel | EnvironmentalSustainabilityDimension |
| altLabel | Environmental Sustainability Dimension |
| definition | The dimension of environmental sustainability within the SSbD framework of chemicals and materials. |
| Formal description | |
| subClassOf | SSbDDimension |
ExposureAssessmentEnvironment#
| IRI | https://w3id.org/ssbd/ExposureAssessmentEnvironment |
| Annotations | |
|---|---|
| prefLabel | ExposureAssessmentEnvironment |
| altLabel | Exposure Assessment Environment |
| definition | Description of the presence and characteristics of contact between a contaminant and an ecological entity of concern, and a summary of this information in an exposure profile. |
| source | https://doi.org/10.1351/PAC-REC-08-07-09 |
| Formal description | |
| subClassOf | SafetyAssessment |
| Subclasses | BioaccumulationAssessment, SoilQualityAssessment, WaterQualityAssessment, AmbientAirQualityAssessment, BiodegradabilityAssessment |
ExposureAssessmentHumanHealth#
| IRI | https://w3id.org/ssbd/ExposureAssessmentHumanHealth |
| Annotations | |
|---|---|
| prefLabel | ExposureAssessmentHumanHealth |
| altLabel | Exposure Assessment Human Health |
| definition | Estimates the magnitude, frequency, duration, and route of exposure to the chemical for humans or environment for the relevant exposure pattern (population, route, and duration of exposure) and each relevant health effect (local and systemic effects) under realistic or worst-case scenarios. |
| Formal description | |
| subClassOf | SafetyAssessment |
ExternalitiesAssessment#
| IRI | https://w3id.org/ssbd/ExternalitiesAssessment |
| Annotations | |
|---|---|
| prefLabel | ExternalitiesAssessment |
| altLabel | Externalities Assessment |
| definition | Externalities assessment is the process of identifying, quantifying, and valuing the indirect costs or benefits of economic activities imposed on third parties€”such as environmental damage, pollution, health impacts, cultural heritage loss, loss of traditional livelihoods€”that are not reflected in market prices |
| Formal description | |
| subClassOf | EconomicSustainabilityAssessment |
| Subclasses | SocialExternalitiesAssessment, EnvironmentalExternalitiesAssessment |
FairRenumerationAssessment#
| IRI | https://w3id.org/ssbd/FairRenumerationAssessment |
| Annotations | |
|---|---|
| prefLabel | FairRenumerationAssessment |
| altLabel | Fair Renumeration |
| definition | Assessing whether employees are paid as per their skills, experience, responsibilities, and performance. Fair pay ensures a decent lifestyle, to the extent that it covers the material, cultural and social needs generally perceived by people. |
| Formal description | |
| subClassOf | SocialSustainabilityAssessment |
FlammabilityAssessment#
| IRI | https://w3id.org/ssbd/FlammabiityAssessment |
| Annotations | |
|---|---|
| prefLabel | FlammabilityAssessment |
| altLabel | Flammability Assessment |
| definition | Assessment of flammability of chemicals and materials. |
| Formal description | |
| subClassOf | IntrinsicChemicalHazardAssessment |
FossilFuelEnergyConsumptionAssessment#
| IRI | https://w3id.org/ssbd/FossilFuelEnergyConsumptionAssessment |
| Annotations | |
|---|---|
| prefLabel | FossilFuelEnergyConsumptionAssessment |
| altLabel | Fossil Fuel Energy Consumption Assessment |
| definition | Assessing the non-renewable energy consumption during the life cycle of chemicals and materials. |
| Formal description | |
| subClassOf | EnergyConsumptionAssessment |
FreshwaterAquaticEcotoxicityImpactCategory#
| IRI | https://w3id.org/ssbd/FreshwaterAquaticEcotoxicityImpactAssessment |
| Annotations | |
|---|---|
| prefLabel | FreshwaterAquaticEcotoxicityImpactCategory |
| altLabel | Freshwater Aquatic Ecotoxicity Impact Category |
| definition | Freshwater aquatic ecotoxicity in Life Cycle Assessment (LCA) is an environmental impact category measuring the potential toxic effects of chemical emissions (from product manufacturing, use, or disposal) on freshwater ecosystems. |
| scopeNote | This is a LCA impact category. |
| Formal description | |
| subClassOf | LifeCycleAssessmentImpactCategory |
FreshwaterEutrophicationImpactCategory#
| IRI | https://w3id.org/ssbd/FreshwaterEutrophicationImpactAssessment |
| Annotations | |
|---|---|
| prefLabel | FreshwaterEutrophicationImpactCategory |
| altLabel | Freshwater Eutrophication Impact Category |
| definition | Freshwater Eutrophication in Life Cycle Assessment (LCA) is an environmental impact category measuring the potential impacts of nutrient enrichment which causes detrimental overgrowth of biomass in freshwater ecosystems, leading to oxygen depletion and loss of species. |
| scopeNote | This is a LCA impact category. |
| Formal description | |
| subClassOf | LifeCycleAssessmentImpactCategory |
FunctionalityAssessment#
| IRI | https://w3id.org/ssbd/FunctionalityAssessment |
| Annotations | |
|---|---|
| prefLabel | FunctionalityAssessment |
| altLabel | Functionality Assessment |
| definition | Assessment of functionality of chemicals and materials., The superclass of all SSbD Assessments within the dimenstion functionality. |
| scopeNote | The superclass of all SSbD Assessments within the functionality dimension. |
| Formal description | |
| subClassOf | SpecifiedAssessment |
| Subclasses | ThermalPropertiesAssessment, PhysicalPropertiesAssessment, MechanicalPropertiesAssessment |
| Restrictions | |
FunctionalityDimension#
| IRI | https://w3id.org/ssbd/FunctionalityDimension |
| Annotations | |
|---|---|
| prefLabel | FunctionalityDimension |
| altLabel | Functionality Dimension |
| definition | The dimension of functionality in the context of SSbD assessments. |
| scopeNote | https://www.oecd.org/en/publications/safe-and-sustainable-by-design-tools-integrative-systems-and-platforms-for-nanomaterials-and-nano-enabled-products_e411a4b7-en.html |
| Formal description | |
| subClassOf | SSbDDimension |
GenotoxicityAssessment#
| IRI | https://w3id.org/ssbd/GenotoxicityAssessment |
| Annotations | |
|---|---|
| prefLabel | GenotoxicityAssessment |
| altLabel | Genotoxicity Assessment |
| definition | Tests which assesses whether a chemical or substance is genotoxic. |
| scopeNote | https://doi.org/10.1039/9781782623724 |
| Formal description | |
| subClassOf | HazardIdentificationHumanHealth |
GlassTransitionTemperatureAssessment#
| IRI | https://w3id.org/ssbd/GlassTransitionTemperatureAssessment |
| Annotations | |
|---|---|
| prefLabel | GlassTransitionTemperatureAssessment |
| altLabel | Glass Transition Temperature Assessment |
| definition | Assessment of glass transition temperature of materials. |
| Formal description | |
| subClassOf | ThermalPropertiesAssessment |
GlobalWarmingPotenial100#
| IRI | https://w3id.org/ssbd/GlobalWarmingAssessment |
| Annotations | |
|---|---|
| prefLabel | GlobalWarmingPotenial100 |
| altLabel | Global Warming Potential (GWP 100) Impact Category |
| definition | Global Warming Potential (GWP) impact category measures the potential increase in global temperature caused by greenhouse gas (GHG) emissions (e.g., methane) over the time frame of 100 years. |
| scopeNote | This is a LCA impact category. |
| Formal description | |
| subClassOf | LifeCycleAssessmentImpactCategory |
HHRAAirPollution#
| IRI | https://w3id.org/ssbd/HHRAAirPollution |
| Annotations | |
|---|---|
| prefLabel | HHRAAirPollution |
| altLabel | HHRA Air Pollution |
| definition | Assessment of human health risks from air pollutants. |
| Formal description | |
| subClassOf | HumanHealthRiskAssessment |
HHRAChemicalSubstances#
| IRI | https://w3id.org/ssbd/HHRAChemicalSubstances |
| Annotations | |
|---|---|
| prefLabel | HHRAChemicalSubstances |
| altLabel | HHRA Chemical Substances |
| definition | Assessment of human health risks from pesticides, cosmetics, chemicals in flame retardants, etc. This can include dermal exposures, in addition to inhalation and ingestion exposure routes. |
| Formal description | |
| subClassOf | HumanHealthRiskAssessment |
HHRAIndoorAirPollution#
| IRI | https://w3id.org/ssbd/HHRAIndoorAirPollution |
| Annotations | |
|---|---|
| prefLabel | HHRAIndoorAirPollution |
| altLabel | HHRA Indoor Air Pollution |
| definition | Assessment of human health risks from indoor air pollutants. |
| Formal description | |
| subClassOf | HumanHealthRiskAssessment |
HHRASoilPollution#
| IRI | https://w3id.org/ssbd/HHRASoilPollution |
| Annotations | |
|---|---|
| prefLabel | HHRASoilPollution |
| altLabel | HHRA Soil Pollution |
| definition | Assessment of human health risks from pollutants in soil. |
| Formal description | |
| subClassOf | HumanHealthRiskAssessment |
HHRAWaterPollution#
| IRI | https://w3id.org/ssbd/HHRAWaterPollution |
| Annotations | |
|---|---|
| prefLabel | HHRAWaterPollution |
| altLabel | HHRA Water Pollution |
| definition | Assessment of human health risks from pollutants in water. |
| Formal description | |
| subClassOf | HumanHealthRiskAssessment |
HazardAssessmentEnvironment#
| IRI | https://w3id.org/ssbd/HazardAssessmentEnvironment |
| Annotations | |
|---|---|
| prefLabel | HazardAssessmentEnvironment |
| altLabel | Hazard Assessment Environment |
| definition | Determination of factors controlling the likely effects of a hazard, such as the dose-effect and dose-response relationships, variations in target susceptibility, bioaccumulation potential, persistence, and mechanism of toxicity. |
| Formal description | |
| subClassOf | SafetyAssessment |
| Subclasses | HazardCharacterisationEnvironment |
HazardAssessmentHumanHealth#
| IRI | https://w3id.org/ssbd/HazardAssessmentHumanHealth |
| Annotations | |
|---|---|
| prefLabel | HazardAssessmentHumanHealth |
| altLabel | Hazard Assessment Human Health |
| definition | Hazard Assessment is determination of factors controlling the likely effects of a hazard, such as the dose-effect and dose-response relationships, variations in target susceptibility, bioaccumulation potential, persistence, and mechanism of toxicity. |
| Formal description | |
| subClassOf | SafetyAssessment |
| Subclasses | HazardIdentificationHumanHealth, HazardCharacterisationHumanHealth |
HazardCharacterisationEnvironment#
| IRI | https://w3id.org/ssbd/HazardCharacterisationEnvironment |
| Annotations | |
|---|---|
| prefLabel | HazardCharacterisationEnvironment |
| altLabel | Hazard Characterisation Environment |
| definition | Component of risk assessment concerned with quantifying the manner in which the frequency and intensity of effects increase with increasing exposure of environmental organisms to a contaminant or other source of stress. |
| scopeNote | Can also be labelled as dose-response assessment. |
| Formal description | |
| subClassOf | HazardAssessmentEnvironment |
HazardCharacterisationHumanHealth#
| IRI | https://w3id.org/ssbd/HazardCharacterisationHumanHealth |
| Annotations | |
|---|---|
| prefLabel | HazardCharacterisationHumanHealth |
| altLabel | Hazard Characterisation Human Health |
| definition | Hazard characterisation establishes the relationship between the dose or concentration of a chemical and the severity or probability of adverse effects. This includes identifying critical effects and determining reference tolerable exposure limit. |
| scopeNote | Qualitative and, wherever possible, quantitative description of the nature of the hazard associated the with the agent of concern. |
| source | https://doi.org/10.1039/9781782623724 |
| Formal description | |
| subClassOf | HazardAssessmentHumanHealth |
HazardIdentificationEnvironment#
| IRI | https://w3id.org/ssbd/HazardIdentificationEnvironment |
| Annotations | |
|---|---|
| prefLabel | HazardIdentificationEnvironment |
| altLabel | Hazard Identification Environment |
| definition | Hazard identification is the process of determining whether exposure to a substance can cause a specific adverse effect on organisms in the environment |
| Formal description | |
| subClassOf | SafetyAssessment |
HazardIdentificationHumanHealth#
| IRI | https://w3id.org/ssbd/HazardIdentificationHumanHealth |
| Annotations | |
|---|---|
| prefLabel | HazardIdentificationHumanHealth |
| altLabel | Hazard Identification Human Health |
| definition | Hazard identification is the process of determining whether exposure to a substance can cause a specific adverse effect on human health. Adverse effect is defined as change in morphology, physiology, growth, reproduction, development, or lifespan of an organism which results in impairment of functional capacity or impairment of capacity to compensate for additional stress or increased susceptibility to the harmful effects of other environmental influences. |
| source | https://www.kemi.se/en/publications/guidance-on-national-chemicals-control-for-other-countries/hazard-and-risk-assessment-of-chemicals---an-introduction |
| Formal description | |
| subClassOf | HazardAssessmentHumanHealth |
| Subclasses | MutagenicityAssessment, ImmunotoxicityAssessment, NonGenotoxicCarcinogenicityAssessment, RenalToxicityAssessment, HepatotoxicityAssessment, CarcinogenicityAssessment, AcuteToxicityAssessment, NeurotoxicityAssessment, DevelopmentalNeurotoxicityAssessment, GenotoxicityAssessment, EndocrineToxicityAssessment, IrritationAndCorrosion, SkinAndRespiratorySensitisation, ReproductiveToxicityAssessment, PrenatalDevelopmentalToxicityAssessment |
HepatotoxicityAssessment#
| IRI | https://w3id.org/ssbd/HepatotoxicityAssessment |
| Annotations | |
|---|---|
| prefLabel | HepatotoxicityAssessment |
| altLabel | Hepatotoxicity Assessment |
| definition | Tests which assess liver injury caused by chemicals or substances. |
| Formal description | |
| subClassOf | HazardIdentificationHumanHealth |
HumanHealthRiskAssessment#
| IRI | https://w3id.org/ssbd/HumanHealthRiskAssessment |
| Annotations | |
|---|---|
| prefLabel | HumanHealthRiskAssessment |
| altLabel | Human Health Risk Assessment |
| definition | Human Health Risk Assessment integrates hazard and exposure information to estimate the likelihood and severity of harm to human health under specific use conditions. |
| Formal description | |
| subClassOf | SafetyAssessment |
| Subclasses | HHRASoilPollution, HHRAIndoorAirPollution, HHRAWaterPollution, HHRAChemicalSubstances, HHRAAirPollution |
HumanToxicityCancerImpactCategory#
| IRI | https://w3id.org/ssbd/HumanToxicityCancerImpactAssessment |
| Annotations | |
|---|---|
| prefLabel | HumanToxicityCancerImpactCategory |
| altLabel | Human Carcinogenic Toxicity Impact Category |
| definition | Evaluating cancer risks caused by inhaling, ingesting, or absorbing chemical substances from environmental emissions (air, water, soil). |
| scopeNote | This is a LCA impact category. |
| Formal description | |
| subClassOf | LifeCycleAssessmentImpactCategory |
HumanToxicityNonCancerImpactCategory#
| IRI | https://w3id.org/ssbd/HumanToxicityNonCancerImpactAssessment |
| Annotations | |
|---|---|
| prefLabel | HumanToxicityNonCancerImpactCategory |
| altLabel | Human Noncarcinogenic Toxicity Impact Category |
| definition | Evaluating the adverse health effects on human, excluding cancer, caused by inhaling, ingesting, or absorbing chemical substances from environmental emissions (air, water, soil). |
| scopeNote | This is a LCA impact category. |
| Formal description | |
| subClassOf | LifeCycleAssessmentImpactCategory |
ImmunotoxicityAssessment#
| IRI | https://w3id.org/ssbd/ImmunotoxicityAssessment |
| Annotations | |
|---|---|
| prefLabel | ImmunotoxicityAssessment |
| altLabel | Immunotoxicity Assessment |
| definition | Assessing the adverse effects of chemicals or substances on the immune system, causing immunosuppression, autoimmunity, hypersensitivity, or immunomodulation. |
| Formal description | |
| subClassOf | HazardIdentificationHumanHealth |
IntrinsicChemicalHazardAssessment#
| IRI | https://w3id.org/ssbd/IntrinsicChemicalHazardAssessment |
| Annotations | |
|---|---|
| prefLabel | IntrinsicChemicalHazardAssessment |
| altLabel | Intrinsic Chemical Hazard Assessment |
| definition | Intrinsic Chemical Hazard Assessment is the systematic process of identifying and characterising the inherent harmful properties of a chemical substance, independent of exposure scenarios. This assessment focuses on the substance's capacity to cause adverse effects on human health or the environment under any circumstances. |
| Formal description | |
| subClassOf | SafetyAssessment |
| Subclasses | OxidisingPropertiesAssessment, FlammabilityAssessment |
IrritationAndCorrosion#
| IRI | https://w3id.org/ssbd/IrritationAndCorrosion |
| Annotations | |
|---|---|
| prefLabel | IrritationAndCorrosion |
| altLabel | Irritation and Corrosion |
| definition | Assessing irritation and corrosive effects, i.e., surface-destructive effect on contact of chemicals on the skin, in the eyes or in respiratory system. |
| scopeNote | https://unece.org/transport/dangerous-goods/ghs-rev11-2025 |
| Formal description | |
| subClassOf | HazardIdentificationHumanHealth |
LifeCycleAssessmentImpactCategory#
| IRI | https://w3id.org/ssbd/LifeCycleImpactAssessmentCategory |
| Annotations | |
|---|---|
| prefLabel | LifeCycleAssessmentImpactCategory |
| altLabel | Life Cycle Assessment Impact Category |
| definition | A LCA impact category is a class representing environmental issues of concern (including resource use) to which life cycle inventory analysis results may be assigned based on some common quality or qualities. |
| source | https://www.iso.org/obp/ui/en/#iso:std:iso:14040:ed-2:v1:en |
| Formal description | |
| subClassOf | EnvironmentalSustainabilityAssessment |
| Subclasses | AcidificationImpactCategory, PhotochemicalOzoneFormationImpactCategory, HumanToxicityCancerImpactCategory, TerrestrialEutrophicationImpactCategory, MarineAquaticEcotoxicityImpactCategory, FreshwaterEutrophicationImpactCategory, StratosphericOzoneLayerDepletionImpactCategory, HumanToxicityNonCancerImpactCategory, GlobalWarmingPotenial100, FreshwaterAquaticEcotoxicityImpactCategory, MarineEutrophicationImpactCategory |
MarineAquaticEcotoxicityImpactCategory#
| IRI | https://w3id.org/ssbd/MarineAquaticEcotoxicityImpactAssessment |
| Annotations | |
|---|---|
| prefLabel | MarineAquaticEcotoxicityImpactCategory |
| altLabel | Marine Aquatic Ecotoxicity Impact Category |
| definition | Marine aquatic ecotoxicity in Life Cycle Assessment (LCA) is an environmental impact category measuring the potential toxic effects of chemical emissions (from product manufacturing, use, or disposal) on marine ecosystems. |
| scopeNote | This is a LCA impact category. |
| Formal description | |
| subClassOf | LifeCycleAssessmentImpactCategory |
MarineEutrophicationImpactCategory#
| IRI | https://w3id.org/ssbd/MarineEutrophicationImpactAssessment |
| Annotations | |
|---|---|
| prefLabel | MarineEutrophicationImpactCategory |
| altLabel | Marine Eutrophication Impact Category |
| definition | Marine Eutrophication in Life Cycle Assessment (LCA) is an environmental impact category measuring the potential impacts of nutrient enrichment in marine ecosystems leading to hypoxic waters causing far-reaching impacts, such as loss of biodiversity, habitat degradation, coral bleaching. |
| scopeNote | This is a LCA impact category. |
| Formal description | |
| subClassOf | LifeCycleAssessmentImpactCategory |
MechanicalPropertiesAssessment#
| IRI | https://w3id.org/ssbd/MechanicalPropertiesAssessment |
| Annotations | |
|---|---|
| prefLabel | MechanicalPropertiesAssessment |
| altLabel | Mechanical Properties Assessment |
| definition | Assessment of mechanical properties of chemicals and materials., Assessment of mechanical properties of materials. |
| Formal description | |
| subClassOf | FunctionalityAssessment |
| Subclasses | PoissonsRatioAssessment, YoungsModulusAssessment, BulkModulusAssessment |
MutagenicityAssessment#
| IRI | https://w3id.org/ssbd/MutagenicityAssessment |
| Annotations | |
|---|---|
| prefLabel | MutagenicityAssessment |
| altLabel | Mutagenicity Assessment |
| definition | Evaluating chemicals for mutagenic activity, i.e., chemicals which can induce (or generate) heritable changes (mutations) in the genotype in a cell as a consequence of alterations or loss of genes or chromosomes (or parts thereof). |
| source | https://doi.org/10.1039/9781782623724 |
| Formal description | |
| subClassOf | HazardIdentificationHumanHealth |
NeurotoxicityAssessment#
| IRI | https://w3id.org/ssbd/NeurotoxicityAssessment |
| Annotations | |
|---|---|
| prefLabel | NeurotoxicityAssessment |
| altLabel | Neurotoxicity Assessment |
| definition | Assessing the adverse effects of chemicals or substances on the structure and function of the nervous system. |
| scopeNote | Neurotoxicity (or a neurotoxic effect) is an adverse change in the structure or function of the nervous system that results from exposure to a chemical. |
| source | https://www.oecd.org/en/publications/guidance-document-for-neurotoxicity-testing_16d23a96-en.html |
| Formal description | |
| subClassOf | HazardIdentificationHumanHealth |
NonGenotoxicCarcinogenicityAssessment#
| IRI | https://w3id.org/ssbd/NonGenotoxicCarcinogenicityAssessment |
| Annotations | |
|---|---|
| prefLabel | NonGenotoxicCarcinogenicityAssessment |
| altLabel | Non-genotoxic Carcinogenicity Assessment |
| definition | Non-genotoxic carcinogenicity (NGTxC) assessment identifies cancer-causing agents that act through non-DNA-damaging mechanisms, such as hormonal effects, chronic inflammation, or epigenetic changes rather than direct mutation. |
| Formal description | |
| subClassOf | HazardIdentificationHumanHealth |
OccupationalHealthandSafetyAssessment#
| IRI | https://w3id.org/ssbd/OccupationalHealthandSafetyAssessment |
| Annotations | |
|---|---|
| prefLabel | OccupationalHealthandSafetyAssessment |
| altLabel | Occupational Health and Safety assessment |
| definition | Assessment of occupational, health and safety of workers engaged in production and transportation of chemicals and materials. |
| Formal description | |
| subClassOf | SocialSustainabilityAssessment |
| Subclasses | SafeWorkingConditionsAssessment |
OccupationalNonfatalInjuriesRate#
| IRI | https://w3id.org/ssbd/OccupationalNonfatalInjuriesRate |
| Annotations | |
|---|---|
| prefLabel | OccupationalNonfatalInjuriesRate |
| altLabel | Occupational Non-fatal Injuries Rate |
| Formal description | |
| subClassOf | SafeWorkingConditionsAssessment |
OxidisingPropertiesAssessment#
| IRI | https://w3id.org/ssbd/OxidisingPropetiesAssessment |
| Annotations | |
|---|---|
| prefLabel | OxidisingPropertiesAssessment |
| altLabel | Oxidising Properties Assessment |
| definition | Assessment of oxidising properties of chemicals. |
| Formal description | |
| subClassOf | IntrinsicChemicalHazardAssessment |
PhotochemicalOzoneFormationImpactCategory#
| IRI | https://w3id.org/ssbd/PhotochemicalOzoneFormationAssessment |
| Annotations | |
|---|---|
| prefLabel | PhotochemicalOzoneFormationImpactCategory |
| altLabel | Photochemical ozone formation Impact Category |
| definition | This measures the potential of emissions like volatile organic compounds (VOCs) to form ground-level ozone, impacting human health and vegetation. |
| Formal description | |
| subClassOf | LifeCycleAssessmentImpactCategory |
PhysicalPropertiesAssessment#
| IRI | https://w3id.org/ssbd/PhysicalPropertiesAssessment |
| Annotations | |
|---|---|
| prefLabel | PhysicalPropertiesAssessment |
| altLabel | Physical Properties Assessment |
| definition | Assessment of physical properties of chemicals and materials. |
| Formal description | |
| subClassOf | FunctionalityAssessment |
| Subclasses | DensityAssessment |
PoissonsRatioAssessment#
| IRI | https://w3id.org/ssbd/PoissonsRatioAssessment |
| Annotations | |
|---|---|
| prefLabel | PoissonsRatioAssessment |
| altLabel | Poisson's Ratio Assessment |
| definition | Assessment of Poisson's ratio of materials. |
| scopeNote | Poisson's ratio offers the fundamental metric by which to compare the performance of any material's resistance to distort under mechanical load rather than to alter in volume. |
| Formal description | |
| subClassOf | MechanicalPropertiesAssessment |
PrenatalDevelopmentalToxicityAssessment#
| IRI | https://w3id.org/ssbd/PrenatalDevelopmentalToxicityAssessment |
| Annotations | |
|---|---|
| prefLabel | PrenatalDevelopmentalToxicityAssessment |
| altLabel | Prenatal Developmental Toxicity Assessment |
| definition | Evaluation of potential adverse effects of prenatal exposure to substances on both the pregnant female and the developing organism. |
| Formal description | |
| subClassOf | HazardIdentificationHumanHealth |
RenalToxicityAssessment#
| IRI | https://w3id.org/ssbd/RenalToxicityAssessment |
| Annotations | |
|---|---|
| prefLabel | RenalToxicityAssessment |
| altLabel | Renal Toxicity Assessment |
| definition | Assessing adverse effects on kidney from exposure to chemicals or substances. |
| Formal description | |
| subClassOf | HazardIdentificationHumanHealth |
RenewableEnergyConsumptionAssessment#
| IRI | https://w3id.org/ssbd/RenewableEnergyConsumptionAssessment |
| Annotations | |
|---|---|
| prefLabel | RenewableEnergyConsumptionAssessment |
| altLabel | Renewable Energy Consumption Assessment |
| definition | Assessing the renewable energy consumption during the life cycle of chemicals and materials. |
| Formal description | |
| subClassOf | EnergyConsumptionAssessment |
ReproductiveToxicityAssessment#
| IRI | https://w3id.org/ssbd/ReproductiveToxicityAssessment |
| Annotations | |
|---|---|
| prefLabel | ReproductiveToxicityAssessment |
| altLabel | Reproductive Toxicity Assessment |
| definition | Assessing if a chemical or substance interferes with reproductive function, including fertility, and development of the foetus and embryo. |
| scopeNote | Reproductive toxicity includes adverse effects on sexual function and fertility in adult males and females as well as developmental toxicity in the offspring. |
| source | https://www.oecd.org/en/publications/guidance-document-on-mammalian-reproductive-toxicity-testing-and-assessment_d2631d22-en.html |
| Formal description | |
| subClassOf | HazardIdentificationHumanHealth |
ResourceAssessmentFossilFuel#
| IRI | https://w3id.org/ssbd/ResourceAssessmentFossilFuel |
| Annotations | |
|---|---|
| prefLabel | ResourceAssessmentFossilFuel |
| altLabel | Fossil Fuel Resource Scarcity |
| definition | Measuring the depletion of finite, non-renewable hydrocarbon resources (coal, oil, natural gas). |
| scopeNote | This is a LCA impact category. |
| Formal description | |
| subClassOf | EnvironmentalSustainabilityAssessment |
ResourceAssessmentLand#
| IRI | https://w3id.org/ssbd/ResourceAssessmentLand |
| Annotations | |
|---|---|
| prefLabel | ResourceAssessmentLand |
| altLabel | Land Use |
| definition | Assessing the changes in soil quality due to change in land use. |
| scopeNote | This is a LCA impact category. |
| Formal description | |
| subClassOf | EnvironmentalSustainabilityAssessment |
ResourceAssessmentMinerals#
| IRI | https://w3id.org/ssbd/ResourceAssessmentMinerals |
| Annotations | |
|---|---|
| prefLabel | ResourceAssessmentMinerals |
| altLabel | Minerals Resource Assessment |
| definition | Assessing surplus ore potential. |
| scopeNote | This is a LCA impact category. |
| Formal description | |
| subClassOf | EnvironmentalSustainabilityAssessment |
ResourceAssessmentWater#
| IRI | https://w3id.org/ssbd/ResourceAssessmentWater |
| Annotations | |
|---|---|
| prefLabel | ResourceAssessmentWater |
| altLabel | Water Resource Assessment |
| definition | Quantification of the reduction in freshwater availability and assessing impact of water stress on human health. |
| scopeNote | This is a LCA impact category. |
| Formal description | |
| subClassOf | EnvironmentalSustainabilityAssessment |
SafeWorkingConditionsAssessment#
| IRI | https://w3id.org/ssbd/SafeWorkingConditionsAssessment |
| Annotations | |
|---|---|
| prefLabel | SafeWorkingConditionsAssessment |
| altLabel | Safe Working Conditions Assessment |
| definition | Assessing safety performance in manufacturing facilities using various Key Performance Indicators, such as Lost Time Injury Frequency Rate (LTIFR), near-miss reporting rates. |
| Formal description | |
| subClassOf | OccupationalHealthandSafetyAssessment |
| Subclasses | OccupationalNonfatalInjuriesRate |
SafetyAssessment#
| IRI | https://w3id.org/ssbd/SafetyAssessment |
| Annotations | |
|---|---|
| prefLabel | SafetyAssessment |
| altLabel | Safety Assessment |
| definition | Assessment of safety of chemicals and materials. |
| scopeNote | The superclass of all SSbD Assessments within the safety dimension. |
| Formal description | |
| subClassOf | SpecifiedAssessment |
| Subclasses | ExposureAssessmentEnvironment, HumanHealthRiskAssessment, HazardAssessmentEnvironment, IntrinsicChemicalHazardAssessment, HazardAssessmentHumanHealth, EnvironmentalRiskAssessment, ExposureAssessmentHumanHealth, HazardIdentificationEnvironment |
| Restrictions |
|
SafetyDimension#
| IRI | https://w3id.org/ssbd/SafetyDimension |
| Annotations | |
|---|---|
| prefLabel | SafetyDimension |
| altLabel | Safety Dimension |
| definition | Assessing hazards, exposure, and risks from chemicals and materials throughout their life cycle within the SSbD framework., The dimension of safety in the context of SSbD assessments. |
| Formal description | |
| subClassOf | SSbDDimension |
SedimentToxicity#
| IRI | https://w3id.org/ssbd/SedimentToxicity |
| Annotations | |
|---|---|
| prefLabel | SedimentToxicity |
| altLabel | Sediment Toxicity |
| definition | Assessment of effects of pollutants present in sediments on benthic aquatic organisms. |
| source | https://www.sciencedirect.com/topics/earth-and-planetary-sciences/sediment-toxicity |
| Formal description | |
| subClassOf | EnvironmentalRiskAssessment |
SkinAndRespiratorySensitisation#
| IRI | https://w3id.org/ssbd/SkinAndRespiratorySensitisation |
| Annotations | |
|---|---|
| prefLabel | SkinAndRespiratorySensitisation |
| altLabel | Skin and Respiratory Sensitisation |
| definition | Assessing skin and respiratory sensitisation |
| scopeNote | https://unece.org/transport/dangerous-goods/ghs-rev11-2025 |
| Formal description | |
| subClassOf | HazardIdentificationHumanHealth |
SocialSustainabilityAssessment#
| IRI | https://w3id.org/ssbd/WorkerSocialResponsibilityAssessment |
| Annotations | |
|---|---|
| prefLabel | SocialSustainabilityAssessment |
| altLabel | Worker Social Responsibility |
| definition | Assessing whether workers are given fair renumeration, have decent working hours or as per regulations, are allowed freedom of association and form collective bargaining , etc. |
| Formal description | |
| subClassOf | SocialSustainabilityAssessment |
| Subclasses | WorkingHoursAssessment, FairRenumerationAssessment |
SoilQualityAssessment#
| IRI | https://w3id.org/ssbd/SoilQualityAssessment |
| Annotations | |
|---|---|
| prefLabel | SoilQualityAssessment |
| altLabel | Soil Quality Assessment |
| definition | Assessing the concentration of pollutants in soil. |
| Formal description | |
| subClassOf | ExposureAssessmentEnvironment |
StratosphericOzoneLayerDepletionImpactCategory#
| IRI | https://w3id.org/ssbd/StratosphericOzoneLayerDepletionAssessment |
| Annotations | |
|---|---|
| prefLabel | StratosphericOzoneLayerDepletionImpactCategory |
| altLabel | Stratospheric Ozone Layer Depletion Impact Category |
| definition | Ozone layer depletion impact category consists of quantitative assessment of potential destruction of the stratospheric ozone layer primarily caused by ozone-depleting substances (ODSs) such as CFCs and HCFCs, which release chlorine or bromine atoms that accelerate the breakdown of ozone molecules. |
| scopeNote | This is a LCA impact category. |
| Formal description | |
| subClassOf | LifeCycleAssessmentImpactCategory |
SustainabilityAssessment#
| IRI | https://w3id.org/ssbd/SustainabilityAssessment |
| Annotations | |
|---|---|
| prefLabel | SustainabilityAssessment |
| altLabel | Sustainability Assessment |
| definition | Assessments that include some aspect of sustainability within SSbD. |
| scopeNote | The superclass of all SSbD Assessments within sustainability dimension. |
| Formal description | |
| subClassOf | SpecifiedAssessment |
| Subclasses | EconomicSustainabilityAssessment, EnvironmentalSustainabilityAssessment, SocialSustainabilityAssessment |
| Restrictions | |
SustainabilityDimension#
| IRI | https://w3id.org/ssbd/SustainabilityDimension |
| Annotations | |
|---|---|
| prefLabel | SustainabilityDimension |
| altLabel | Sustainability Dimension |
| definition | The dimension of sustainability in the context of SSbD assessments of chemicals and materials. |
| scopeNote | https://www.iso.org/obp/ui/en/#iso:std:iso:guide:82:ed-2:v1:en |
| Formal description | |
| subClassOf | SSbDDimension |
TerrestrialEutrophicationImpactCategory#
| IRI | https://w3id.org/ssbd/TerrestrialEutrophicationImpactAssessment |
| Annotations | |
|---|---|
| prefLabel | TerrestrialEutrophicationImpactCategory |
| altLabel | Terrestrial Eutrophication Impact Category |
| definition | Terrestrial Eutrophication in Life Cycle Assessment (LCA) is an environmental impact category measuring the potential impacts of nutrient enrichment in soils. |
| scopeNote | This is a LCA impact category. |
| Formal description | |
| subClassOf | LifeCycleAssessmentImpactCategory |
TerrestrialToxicity#
| IRI | https://w3id.org/ssbd/TerrestrialToxicity |
| Annotations | |
|---|---|
| prefLabel | TerrestrialToxicity |
| altLabel | Terrestrial Toxicity |
| definition | Assessment of effects of a chemical on ecological compartments (soil, sediment) and biological receptors that spend a significant amount of time in a terrestrial environment (invertebrates, reptiles, mammals, birds, plants). |
| source | https://www.sciencedirect.com/science/chapter/edited-volume/pii/B9780128137246000293 |
| Formal description | |
| subClassOf | EnvironmentalRiskAssessment |
ThermalPropertiesAssessment#
| IRI | https://w3id.org/ssbd/ThermalPropertiesAssessment |
| Annotations | |
|---|---|
| prefLabel | ThermalPropertiesAssessment |
| altLabel | Thermal Properties Assessment |
| definition | Assessment of thermal properties of chemicals and materials. |
| Formal description | |
| subClassOf | FunctionalityAssessment |
| Subclasses | GlassTransitionTemperatureAssessment |
WaterQualityAssessment#
| IRI | https://w3id.org/ssbd/WaterQualityAssessment |
| Annotations | |
|---|---|
| prefLabel | WaterQualityAssessment |
| altLabel | Water Quality Assessment |
| definition | Assessing the concentration of water pollutants in water. |
| Formal description | |
| subClassOf | ExposureAssessmentEnvironment |
WorkingHoursAssessment#
| IRI | https://w3id.org/ssbd/WorkingHoursAssessment |
| Annotations | |
|---|---|
| prefLabel | WorkingHoursAssessment |
| altLabel | Working Hours |
| definition | Assessing whether employees and workers are working as per the laws. |
| Formal description | |
| subClassOf | SocialSustainabilityAssessment |
YoungsModulusAssessment#
| IRI | https://w3id.org/ssbd/YoungsModulusAssessment |
| Annotations | |
|---|---|
| prefLabel | YoungsModulusAssessment |
| altLabel | Young's Modulus Assessment |
| definition | Assessment of Young's modulus of materials. |
| Formal description | |
| subClassOf | MechanicalPropertiesAssessment |
Object Properties#
assesses#
| IRI | https://w3id.org/ssbd/assesses |
| Annotations | |
|---|---|
| prefLabel | assesses |
| definition | Relates an assessment to a SSbD dimension. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, ObjectProperty, isOvercrossedBy |
| Domain | Assessment |
| Range | SSbDDimension |
Module: Models#
Classes#
AbductiveReasoningModel#
| IRI | https://w3id.org/ssbd/AbductiveReasoningModel |
| Annotations | |
|---|---|
| prefLabel | AbductiveReasoningModel |
| definition | Identifies the most plausible explanation for incomplete observations. Analogical Reasoning |
| Formal description | |
| subClassOf | CognitionAndLearningModel |
Adaboost#
| IRI | https://w3id.org/ssbd/Adaboost |
| Annotations | |
|---|---|
| prefLabel | Adaboost |
| definition | A supervised ensemble learning algorithm primarily used for classification and, less commonly, regression tasks. |
| Formal description | |
| subClassOf | Classification |
AnalogicalModel#
| IRI | https://w3id.org/emmo/hume#AnalogicalIcon |
| Annotations | |
|---|---|
| prefLabel | AnalogicalModel |
| altLabel | AnalogicalIcon |
| definition | A model that represents the internal logical structure of the object. |
| scopeNote | A model that focus on HOW the object works., The subclass of model inspired by Peirceian category (b) the diagram, whose internal relations, mainly dyadic or so taken, represent by analogy (with the same logic) the relations in something (e.g. math formula, geometric flowchart). |
| Formal description | |
| subClassOf | Model |
| Subclasses | MathematicalModel |
Example
A physics equation is replicating the mechanisms internal to the object.
Electrical diagram is diagrammatic and resemblance
MODA and CHADA are diagrammatic representation of a simulation or a characterisation workflow.
AnalogicalReasoningModel#
| IRI | https://w3id.org/ssbd/AnalogicalReasoningModel |
| Annotations | |
|---|---|
| prefLabel | AnalogicalReasoningModel |
| definition | Solves new problems by drawing parallels to known scenarios. |
| Formal description | |
| subClassOf | CognitionAndLearningModel |
ArtificialIntelligenceModel#
| IRI | https://w3id.org/emmo/hume#ArtificialIntelligenceModel |
| Annotations | |
|---|---|
| prefLabel | ArtificialIntelligenceModel |
| altLabel | ArtificialIntelligence |
| seeAlso |  |
| definition | A machine-based system that perceives its environment, pursues goals, adapts to feedback/change and provides information/takes action. |
| Formal description | |
| subClassOf | MathematicalModel |
| Subclasses | CognitionAndLearningModel, PerceptionModel, BehaviorModel |
ArtificialNeuralNetwork#
| IRI | https://w3id.org/ssbd/ArtificialNeuralNetwork |
| Annotations | |
|---|---|
| prefLabel | ArtificialNeuralNetwork |
| altLabel | NeuralNetwork |
| definition | AI model inspired by the human brain, featuring interconnected layers of artificial neurons that process data to recognize complex patterns, make predictions, and drive machine learning, especially in tasks like computer vision and natural language processing., Neural networks learn by adjusting connection weights via training, with deep networks employing multiple layers for high-level abstraction. |
| Formal description | |
| subClassOf | MachineLearningModel |
| Subclasses | DeepLearningModel, Autoencoder |
AtomicInteractionModel#
| IRI | https://w3id.org/emmo/hume#AtomicInteractionModel |
| Annotations | |
|---|---|
| prefLabel | AtomicInteractionModel |
| definition | A physics-based model based on a physics equation describing the interaction between atoms. |
| Formal description | |
| subClassOf | AtomisticModel |
AtomisticModel#
| IRI | https://w3id.org/emmo/hume#AtomisticModel |
| Annotations | |
|---|---|
| prefLabel | AtomisticModel |
| Formal description | |
| subClassOf | MaterialsModel |
| Subclasses | AtomicInteractionModel, StructureManipulationModel, AtomisticMolecularDynamics |
Example
A physics-based model based on a physics equation describing the behaviour of atoms.
AtomisticMolecularDynamics#
| IRI | https://w3id.org/emmo/hume#AtomisticMolecularDynamics |
| Annotations | |
|---|---|
| prefLabel | AtomisticMolecularDynamics |
| definition | Atomistic model that models the physical movements of atoms and molecules over time by numerically solving Newton’s equations of motion. |
| Formal description | |
| subClassOf | AtomisticModel |
Autoencoder#
| IRI | https://w3id.org/ssbd/Autoencoder |
| Annotations | |
|---|---|
| prefLabel | Autoencoder |
| definition | Neural networks designed to compress input data into a lower-dimensional bottleneck layer and then reconstruct it, effectively learning efficient, non-linear representations. |
| Formal description | |
| subClassOf | ArtificialNeuralNetwork, DimensionalityReduction |
Bagging#
| IRI | https://w3id.org/ssbd/Bagging |
| Annotations | |
|---|---|
| prefLabel | Bagging |
| definition | A prediction learning meta-algorithm designed to improve the stability and accuracy of predictive models, specifically by reducing variance and helping to avoid overfitting. |
| Formal description | |
| subClassOf | PredictionLearningModel |
BehaviorModel#
| IRI | https://w3id.org/ssbd/BehaviorModel |
| Annotations | |
|---|---|
| prefLabel | BehaviorModel |
| definition | AI systems trained on vast, multimodal datasets—including video, sensor data, and action logs—to understand, predict, and simulate human-like actions and complex decision-making processes. |
| scopeNote | Unlike LLMs that process text, LBMs focus on "what people do," utilizing reinforcement learning to adapt to dynamic environments. |
| Formal description | |
| subClassOf | ArtificialIntelligenceModel |
Boosting#
| IRI | https://w3id.org/ssbd/Boosting |
| Annotations | |
|---|---|
| prefLabel | Boosting |
| definition | A prediction learning ensemble model designed to improve the predictive performance of models by converting multiple "weak learners" (models with low predictive power, often simple decision trees) into a single "strong learner". |
| Formal description | |
| subClassOf | PredictionLearningModel |
Classification#
| IRI | https://w3id.org/ssbd/Classification |
| Annotations | |
|---|---|
| prefLabel | Classification |
| definition | A supervised learning model that trains models using labeled data to categorize new, unseen data into predefined classes. |
| Formal description | |
| subClassOf | SupervisedLearningModel |
| Subclasses | ExtraTreesClassifier, Adaboost, DecisionTree, SupportVectorMachine, NaiveBayes |
Clustering#
| IRI | https://w3id.org/ssbd/Clustering |
| Annotations | |
|---|---|
| prefLabel | Clustering |
| definition | An unsupervised learning model that automatically groups unlabeled data into clusters based on similarities in their features. |
| Formal description | |
| subClassOf | UnsupervicedLearningModel |
CognitionAndLearningModel#
| IRI | https://w3id.org/ssbd/CognitionAndLearningModel |
| Annotations | |
|---|---|
| prefLabel | CognitionAndLearningModel |
| altLabel | Blends artificial intelligence with cognitive science to simulate human thought processes (sensing, reasoning, and learning) rather than just executing predefined rules., CognitiveAI |
| Formal description | |
| subClassOf | ArtificialIntelligenceModel |
| Subclasses | MachineLearningModel, Logic, ProbabilityModel, PlanningModel, KnowledgeRepresentation, AnalogicalReasoningModel, AbductiveReasoningModel |
CollaborativeFiltering#
| IRI | https://w3id.org/ssbd/CollaborativeFiltering |
| Annotations | |
|---|---|
| prefLabel | CollaborativeFiltering |
| definition | A widely used recommender system model that primarily operates by leveraging similarities between users and items based on past interactions (like ratings or purchases). |
| Formal description | |
| subClassOf | RemommenderSystem |
Computation#
| IRI | https://w3id.org/ssbd/Computation |
| Annotations | |
|---|---|
| prefLabel | Computation, Computation |
| definition | A process that deals with quantitative symbols (i.e. symbols associated with a quantitative oriented language)., Copmutation |
| Formal description | |
| subClassOf | Process |
| Subclasses | DataProcessing |
ComputerVision#
| IRI | https://w3id.org/ssbd/ComputerVision |
| Annotations | |
|---|---|
| prefLabel | ComputerVision |
| altLabel | MachineVision |
| definition | AI system that is able to acquire, understand and use digital images to recognize activities, objects, and images. |
| scopeNote | |
| Formal description | |
| subClassOf | PerceptionModel |
| Subclasses | ImageSegmentation, ImageClassification, TargetTracking, ObjectDetection |
ContentExtraction#
| IRI | https://w3id.org/ssbd/ContentExtraction |
| Annotations | |
|---|---|
| prefLabel | ContentExtraction |
| definition | A natural language model tha tinvolves analyzing text to move beyond keyword matching, identifying the "who, what, and why" behind user input by extracting entities, themes, and semantic relationships. |
| Formal description | |
| subClassOf | NaturalLanguageUnderstanding |
ContinuumModel#
| IRI | https://w3id.org/emmo/hume#ContinuumModel |
| Annotations | |
|---|---|
| prefLabel | ContinuumModel |
| Formal description | |
| subClassOf | MaterialsModel |
Example
A physics-based model based on a physics equation describing the behaviour of continuum volume.
ConvolutionNeuralNetwork#
| IRI | https://w3id.org/ssbd/ConvolutionNeuralNetwork |
| Annotations | |
|---|---|
| prefLabel | ConvolutionNeuralNetwork |
| definition | A type of deep learning based on feedforward neural network that learns features via filter (or kernel) optimization. |
| Formal description | |
| subClassOf | DeepLearningModel |
CumulativeHypergeometricTest#
| IRI | https://w3id.org/emmo/hume#CumulativeHypergeometricTest |
| Annotations | |
|---|---|
| prefLabel | CumulativeHypergeometricTest |
| definition | A statistical test that determines the statistical significance (p-value) of observing `k` or more/fewer successes in a sample drawn without replacement from a finite population. It tests if a subpopulation is over- or under-represented, often calculating `P(X>=k)` or `P(X<=k)`. It is essential for small populations where sampling changes probabilities. |
| Formal description | |
| subClassOf | StatisticalTest |
DataBasedModel#
| IRI | https://w3id.org/emmo/hume#DataBasedModel |
| Annotations | |
|---|---|
| prefLabel | DataBasedModel |
| definition | A mathematical model based on observed data, measurements, or experimental results. |
| Formal description | |
| subClassOf | MathematicalModel |
| Subclasses | MachineLearningModel |
DataProcessing#
| IRI | https://w3id.org/emmo/hume#DataProcessing |
| Annotations | |
|---|---|
| prefLabel | DataProcessing |
| definition | A computation that provides a data output following the elaboration of some input data, using a data processing application. |
| Formal description | |
| subClassOf | Computation |
| Restrictions | |
DataProcessingSoftware#
| IRI | https://w3id.org/emmo/hume#DataProcessingSoftware |
| Annotations | |
|---|---|
| prefLabel | DataProcessingSoftware |
| altLabel | DataProcessingApplication |
| definition | A software program aimed for data processing. |
| Formal description | |
| subClassOf | Software |
| Restrictions | |
DecisionTree#
| IRI | https://w3id.org/ssbd/DecisionTree |
| Annotations | |
|---|---|
| prefLabel | DecisionTree |
| definition | A non-parametric, supervised learning algorithm used for both classification and regression tasks. |
| Formal description | |
| subClassOf | Classification |
DeepFeedForwardNetwork#
| IRI | https://w3id.org/ssbd/DeepFeedForwardNetwork |
| Annotations | |
|---|---|
| prefLabel | DeepFeedForwardNetwork |
| definition | Foundational deep learning model that approximate complex functions by mapping inputs to outputs through multiple, unidirectional hidden layers. |
| Formal description | |
| subClassOf | DeepLearningModel |
DeepLearningModel#
| IRI | https://w3id.org/ssbd/DeepLearningModel |
| Annotations | |
|---|---|
| prefLabel | DeepLearningModel |
| definition | Machine learning based on artificial neural networks with multiple layers (often hundreds) that simulate the human brain's structure to learn complex, non-linear patterns from vast datasets. |
| scopeNote | Deep learning powers modern AI in image recognition, NLP, and generative models, outperforming traditional algorithms. |
| Formal description | |
| subClassOf | ArtificialNeuralNetwork |
| Subclasses | GenerativeAIModel, RecurrentNeuralNetwork, TransformerAI, GraphNeuralNetwork, GenerativeAdversarialNetwork, SiameseNeuralNetwork, DeepFeedForwardNetwork, ConvolutionNeuralNetwork |
DimensionalityReduction#
| IRI | https://w3id.org/ssbd/DimensionalityReduction |
| Annotations | |
|---|---|
| prefLabel | DimensionalityReduction |
| definition | AI model that transforms high-dimensional datasets into lower-dimensional representations while preserving essential information, mitigating the "curse of dimensionality. |
| scopeNote | |
| Formal description | |
| subClassOf | MachineLearningModel |
| Subclasses | Autoencoder, PrincipalComponentAnalysis, LinearDiscriminantAnalysis, TDistributedStochasticNeighborEmbedding |
DynamicProgramming#
| IRI | https://w3id.org/ssbd/DynamicProgramming |
| Annotations | |
|---|---|
| prefLabel | DynamicProgramming |
| definition | , A reinforced learning model for solving complex problems by breaking them down into smaller, simpler subproblems and storing the results to avoid redundant calculations. |
| Formal description | |
| subClassOf | ReinforcedLearningModel |
ElectronicModel#
| IRI | https://w3id.org/emmo/hume#ElectronicModel |
| Annotations | |
|---|---|
| prefLabel | ElectronicModel |
| definition | A physics-based model based on a physics equation describing the behaviour of electrons. |
| Formal description | |
| subClassOf | MaterialsModel |
Example
Density functional theory. Hartree-Fock.
EnsembleLearningModel#
| IRI | https://w3id.org/ssbd/EnsembleLearningModel |
| Annotations | |
|---|---|
| prefLabel | EnsembleLearningModel |
| definition | A machine learning model that combines multiple individual models (often called base learners or weak learners) to produce a single, more accurate, and robust predictive model. |
| Formal description | |
| subClassOf | MachineLearningModel |
| Subclasses | ExtraTreesClassifier |
ExpertSystem#
| IRI | https://w3id.org/ssbd/ExpertSystem |
| Annotations | |
|---|---|
| prefLabel | ExpertSystem |
| definition | AI system that contains manually inputted rules and data to copy human decision-making abilities. |
| scopeNote | |
| Formal description | |
| subClassOf | KnowledgeRepresentation |
ExtraTreesClassifier#
| IRI | https://w3id.org/ssbd/ExtraTreesClassifier |
| Annotations | |
|---|---|
| prefLabel | ExtraTreesClassifier |
| definition | An ensemble learning model that builds multiple decision trees by choosing random splits for each node, rather than searching for the most discriminative threshold like Random Forest. |
| Formal description | |
| subClassOf | Classification, EnsembleLearningModel |
FunctionalModel#
| IRI | https://w3id.org/emmo/hume#FunctionalIcon |
| Annotations | |
|---|---|
| prefLabel | FunctionalModel |
| altLabel | FunctionalIcon |
| definition | A model that imitates one representative character of the object. It share external similarities with the object, but not necessarily the same internal logical structure. |
| scopeNote | A model that focusing WHAT the object does., This subclass of model inspired by Peirceian category (c) the metaphor, which represents the representative character of a sign by representing a parallelism in something else. |
| Formal description | |
| subClassOf | Model |
| Subclasses | Replica |
Example
A data based model is only a functional model, since it provide the same relations between the properties of the object (e.g., it can predict some properties as function of others) but is not considering the internal mechanisms (i.e., it can ignore the physics).
GenerativeAIModel#
| IRI | https://w3id.org/emmo/hume#GenerativeAIModel |
| Annotations | |
|---|---|
| prefLabel | GenerativeAIModel |
| altLabel | GenerativeArtificialIntelligenceModel |
| definition | An AI model that can generate new content, like text, images or code. |
| Formal description | |
| subClassOf | DeepLearningModel |
| Subclasses | ModernGenerativeAIModel |
Example
Chatbots
GenerativeAdversarialNetwork#
| IRI | https://w3id.org/ssbd/GenerativeAdversarialNetwork |
| Annotations | |
|---|---|
| prefLabel | GenerativeAdversarialNetwork |
| definition | A deep learning framework where two neural networks, the generator and discriminator, compete against each other to create new, synthetic instances of data (images, music, text) that resemble training data. |
| Formal description | |
| subClassOf | DeepLearningModel |
GraphBasedLearningModel#
| IRI | https://w3id.org/ssbd/GraphBasedLearningModel |
| Annotations | |
|---|---|
| prefLabel | GraphBasedLearningModel |
| altLabel | GraphBasedAlgorithm |
| definition | A semi-superviced machine learning paradigm that analyzes data structured as nodes and edges, exploiting topological relationships rather than treating data points as independent. |
| Formal description | |
| subClassOf | SemiSupervicedLearningModel |
GraphNeuralNetwork#
| IRI | https://w3id.org/ssbd/GraphNeuralNetwork |
| Annotations | |
|---|---|
| prefLabel | GraphNeuralNetwork |
| definition | Deep learning model designed to analyze data represented as graphs with nodes (entities) and edges (relationships). |
| Formal description | |
| subClassOf | DeepLearningModel |
HeuristicLearningModel#
| IRI | https://w3id.org/ssbd/HeuristicLearningModel |
| Annotations | |
|---|---|
| prefLabel | HeuristicLearningModel |
| altLabel | HeuristicMethod |
| definition | , An experience-based, discovery-oriented reinforced learning model to problem-solving that uses "rules of thumb," intuition, and mental shortcuts to find satisfactory solutions quickly when optimal ones are impractical. |
| scopeNote | |
| Formal description | |
| subClassOf | ReinforcedLearningModel |
ImageClassification#
| IRI | https://w3id.org/ssbd/ImageClassification |
| Annotations | |
|---|---|
| prefLabel | ImageClassification |
| definition | A core computer vision task that assigns a predefined label or category to an entire image based on its visual content. |
| Formal description | |
| subClassOf | ComputerVision |
ImageSegmentation#
| IRI | https://w3id.org/ssbd/ImageSegmentation |
| Annotations | |
|---|---|
| prefLabel | ImageSegmentation |
| definition | Computer vision algorithm for partitioning a digital image into distinct, meaningful regions at the pixel level to identify object boundaries and simplify image analysis. |
| Formal description | |
| subClassOf | ComputerVision |
Information#
| IRI | https://w3id.org/ssbd/Information |
| Annotations | |
|---|---|
| prefLabel | Information, Information |
| definition | Data with meaning (semiotic sign). |
| Formal description | |
| subClassOf | Sign, Data |
| Subclasses | MathematicalModel |
KnowledgeRepresentation#
| IRI | https://w3id.org/ssbd/KnowledgeRepresentation |
| Annotations | |
|---|---|
| prefLabel | KnowledgeRepresentation |
| seeAlso | Liu HC, You JX, Li Z, Tian G (2017) Fuzzy Petri nets for knowledge representation and reasoning: A literature review. Eng Appl Artif Intell 60:45–56. |
| definition | Represent facts in the format of reusable knowledge. It combines a series of rules to simulate how a human brain functions through artificial means. It can make inferences and judgments based on knowledge provided by one or more experts and simulate human experts' decision-making process. |
| Formal description | |
| subClassOf | CognitionAndLearningModel |
| Subclasses | ExpertSystem |
LargeLanguageModel#
| IRI | https://w3id.org/ssbd/LargeLanguageModel |
| Annotations | |
|---|---|
| prefLabel | LargeLanguageModel |
| altLabel | LLM |
| definition | A specialized subset of Generative Artificial Intelligence that is fundamentally defined by its use of transformer architecture (specifically encoders, decoders, or both) to process and generate human-like text by predicting the next token in a sequence. |
| Formal description | |
| subClassOf | ModernGenerativeAIModel, TextGeneration |
LinearDiscriminantAnalysis#
| IRI | https://w3id.org/ssbd/LinearDiscriminantAnalysis |
| Annotations | |
|---|---|
| prefLabel | LinearDiscriminantAnalysis |
| definition | A dimensionality reduction model used in classification tasks to find a feature subspace that maximizes class separability. |
| Formal description | |
| subClassOf | DimensionalityReduction |
Logic#
| IRI | https://w3id.org/ssbd/Logic |
| Annotations | |
|---|---|
| prefLabel | Logic |
| altLabel | DeductiveReasoning |
| definition | A AI system based on generic rules of the reasoning behind different cases of problem-solving. |
| Formal description | |
| subClassOf | CognitionAndLearningModel |
Example
If A=B and B=C, then A=C
LogisticRegressionModel#
| IRI | https://w3id.org/ssbd/LogisticRegressionModel |
| Annotations | |
|---|---|
| prefLabel | LogisticRegressionModel |
| definition | A fundamental supervised machine learning algorithm used for classification, predicting the probability of a categorical dependent variable. |
| Formal description | |
| subClassOf | RegressionModel |
LowDensitySeparationModel#
| IRI | https://w3id.org/ssbd/LowDensitySeparationModel |
| Annotations | |
|---|---|
| prefLabel | LowDensitySeparationModel |
| definition | A semi-supervised model where the decision boundary between classes is placed in a low-density region of the data distribution. |
| Formal description | |
| subClassOf | SemiSupervicedLearningModel |
MachineLearningModel#
| IRI | https://w3id.org/emmo/hume#MachineLearningModel |
| Annotations | |
|---|---|
| prefLabel | MachineLearningModel |
| seeAlso | Hutter F, Kotthoff L, Vanschoren J (2019) Automated Machine Learning. Springer, New York. |
| definition | AI model that learns progressively by discovering implicit patterns and performing an intellectual task without explicit instructions in advance. |
| Formal description | |
| subClassOf | CognitionAndLearningModel, DataBasedModel |
| Subclasses | SupervisedLearningModel, EnsembleLearningModel, ArtificialNeuralNetwork, DimensionalityReduction, ReinforcedLearningModel, SemiSupervicedLearningModel, UnsupervicedLearningModel |
MachineTranslation#
| IRI | https://w3id.org/ssbd/MachineTranslation |
| Annotations | |
|---|---|
| prefLabel | MachineTranslation |
| definition | A natural language understanding model that enables machine translation to move beyond word-for-word substitution by analyzing intent, context, and semantic meaning. |
| Formal description | |
| subClassOf | NaturalLanguageUnderstanding |
MaterialsModel#
| IRI | https://w3id.org/emmo/hume#MaterialsModel |
| Annotations | |
|---|---|
| prefLabel | MaterialsModel |
| definition | A solvable set of one Physics Equation and one or more Materials Relations. |
| Formal description | |
| subClassOf | PhysicsBasedModel |
| Subclasses | AtomisticModel, ElectronicModel, MesoscopicModel, ContinuumModel |
MathematicalModel#
| IRI | https://w3id.org/emmo/hume#MathematicalModel |
| Annotations | |
|---|---|
| prefLabel | MathematicalModel |
| definition | An analogical model expressed in mathematical language. |
| scopeNote | A mathematical model can be defined as a description of a system using mathematical concepts and language to facilitate proper explanation of a system or to study the effects of different components and to make predictions on patterns of behaviour. Abramowitz and Stegun, 1968 |
| Formal description | |
| subClassOf | AnalogicalModel, Information |
| Subclasses | QSARModel, DataBasedModel, PhysicsBasedModel, ArtificialIntelligenceModel, StatisticalModel |
MesoscopicModel#
| IRI | https://w3id.org/emmo/hume#MesoscopicModel |
| Annotations | |
|---|---|
| prefLabel | MesoscopicModel |
| Formal description | |
| subClassOf | MaterialsModel |
Example
A physics-based model based on a physics equation describing the behaviour of mesoscopic entities, i.e. a set of bounded atoms like a molecule, bead or nanoparticle.
Model#
| IRI | https://w3id.org/ssbd/Model |
| Annotations | |
|---|---|
| prefLabel | Model, Model |
| definition | A useful simplified description of a selected part of the world. |
| scopeNote | A model is a sign that resembles or imitates an object, in shape, function or by sharing a similar logical structure. |
| Formal description | |
| subClassOf | Sign |
| Subclasses | FunctionalModel, ResemblanceModel, AnalogicalModel |
Example
Newton’s law of motion is a model for how a body will move when subjected to forces. A mouse can be seen as a model for a human (e.g. in medicine). An architectural floor plan is a model of a house.
ModernGenerativeAIModel#
| IRI | https://w3id.org/ssbd/ModernGenerativeAIModel |
| Annotations | |
|---|---|
| prefLabel | ModernGenerativeAIModel |
| definition | Generative AI based on the transformer architecture. |
| Formal description | |
| subClassOf | GenerativeAIModel, TransformerAI |
| Subclasses | LargeLanguageModel |
MonteCarloLearningModel#
| IRI | https://w3id.org/ssbd/MonteCarloLearningModel |
| Annotations | |
|---|---|
| prefLabel | MonteCarloLearningModel |
| altLabel | MonteCarloMethod |
| definition | A model-free reinforcement learning model that estimates value functions by averaging total returns from complete episodes of experience. |
| Formal description | |
| subClassOf | ReinforcedLearningModel |
NaiveBayes#
| IRI | https://w3id.org/ssbd/NaiveBayes |
| Annotations | |
|---|---|
| prefLabel | NaiveBayes |
| definition | A family of supervised learning algorithms used for classification problems, such as spam detection and sentiment analysis. |
| Formal description | |
| subClassOf | Classification |
NaturalLanguageClassification#
| IRI | https://w3id.org/ssbd/NaturalLanguageClassification |
| Annotations | |
|---|---|
| prefLabel | NaturalLanguageClassification |
| definition | A natural language understandig model that automatically assigns predefined categories, tags, or labels to unstructured text. |
| Formal description | |
| subClassOf | NaturalLanguageUnderstanding |
NaturalLanguageGeneration#
| IRI | https://w3id.org/ssbd/NaturalLanguageGeneration |
| Annotations | |
|---|---|
| prefLabel | NaturalLanguageGeneration |
| definition | A subfield of natural language processing (NLP) that automatically converts structured data or input into human-like written or spoken text. |
| Formal description | |
| subClassOf | NaturalLanguageProcessingModel |
| Subclasses | TextGeneration |
NaturalLanguageProcessingModel#
| IRI | https://w3id.org/emmo/hume#NaturalLanguageProcessingModel |
| Annotations | |
|---|---|
| prefLabel | NaturalLanguageProcessingModel |
| definition | An AI model that understands and generates human language. |
| Formal description | |
| subClassOf | PerceptionModel |
| Subclasses | NaturalLanguageGeneration, NaturalLanguageUnderstanding |
Example
Chatbots
NaturalLanguageUnderstanding#
| IRI | https://w3id.org/ssbd/NaturalLanguageUnderstanding |
| Annotations | |
|---|---|
| prefLabel | NaturalLanguageUnderstanding |
| definition | A subfield natural language processing (NLP) that enables machines to comprehend the intent, sentiment, and context behind human language. |
| Formal description | |
| subClassOf | NaturalLanguageProcessingModel |
| Subclasses | ContentExtraction, NaturalLanguageClassification, MachineTranslation, QuestionAnswering |
ObjectDetection#
| IRI | https://w3id.org/ssbd/ObjectDetection |
| Annotations | |
|---|---|
| prefLabel | ObjectDetection |
| definition | A computer vision model that combines image classification and localization to identify, label, and locate multiple objects within images or videos. |
| Formal description | |
| subClassOf | ComputerVision |
PerceptionModel#
| IRI | https://w3id.org/ssbd/PerceptionModel |
| Annotations | |
|---|---|
| prefLabel | PerceptionModel |
| altLabel | KnowledgeBasedInferenceEngine |
| definition | AI model that interact with the external world and process sensory information. |
| Formal description | |
| subClassOf | ArtificialIntelligenceModel |
| Subclasses | ComputerVision, NaturalLanguageProcessingModel |
PhysicsBasedModel#
| IRI | https://w3id.org/emmo/hume#PhysicsBasedModel |
| Annotations | |
|---|---|
| prefLabel | PhysicsBasedModel |
| definition | A mathematical model based on a fundamental physics theory which defines the relations between physics quantities of an entity. |
| Formal description | |
| subClassOf | MathematicalModel |
| Subclasses | MaterialsModel, PhysicsEquation |
PhysicsEquation#
| IRI | https://w3id.org/emmo/hume#PhysicsEquation |
| Annotations | |
|---|---|
| prefLabel | PhysicsEquation |
| definition | An 'equation' that stands for a 'physical_law' by mathematically defining the relations between physics_quantities. |
| Formal description | |
| subClassOf | PhysicsBasedModel |
Example
The Newton’s equation of motion. The Schrödinger equation. The Navier-Stokes equation.
PlanningModel#
| IRI | https://w3id.org/ssbd/PlanningModel |
| Annotations | |
|---|---|
| prefLabel | PlanningModel |
| altLabel | Planning |
| definition | System for intelligent planning and scheduling of tasks. |
| Formal description | |
| subClassOf | CognitionAndLearningModel |
PredictionLearningModel#
| IRI | https://w3id.org/ssbd/PredictionLearningModel |
| Annotations | |
|---|---|
| prefLabel | PredictionLearningModel |
| altLabel | PredictiveModelling |
| definition | A branch of supervised learning that uses historical data, statistical algorithms, and data mining techniques to identify patterns and forecast future outcomes. |
| Formal description | |
| subClassOf | SupervisedLearningModel |
| Subclasses | Bagging, Boosting, RandomForest, XGBoostRegressor |
PrincipalComponentAnalysis#
| IRI | https://w3id.org/ssbd/PrincipalComponentAnalysis |
| Annotations | |
|---|---|
| prefLabel | PrincipalComponentAnalysis |
| definition | linear feature extraction model that transforms data into a new set of variables (principal components) that maximize variance. |
| Formal description | |
| subClassOf | DimensionalityReduction |
ProbabilityModel#
| IRI | https://w3id.org/ssbd/ProbabilityModel |
| Annotations | |
|---|---|
| prefLabel | ProbabilityModel |
| altLabel | InductiveReasoning |
| seeAlso | Anastasopoulos A, Chiang D, Duong L (2016) An unsupervised probability model for speech-to-translation alignment of low-resource languages. arXiv preprint arXiv:1609.08139. |
| definition | AI system based on the probabilistic relationships between variables based on mathematical models. |
| scopeNote | Generalizes from specific observations, identifying patterns to predict outcomes (probabilistic). |
| Formal description | |
| subClassOf | CognitionAndLearningModel |
QSARModel#
| IRI | https://w3id.org/ssbd/QSARModel |
| Annotations | |
|---|---|
| prefLabel | QSARModel |
| seeAlso | https://www.oecd.org/en/topics/sub-issues/assessment-of-chemicals/quantitative-structure-activity-relationships-project.html |
| definition | A mathematical model (often a statistical correlation) relating one or more quantitative parameters derived from chemical structure to a quantitative measure of a property or activity (e.g. related to physical-chemical properties, ecotoxicology, environmental fate and transport, and human health hazards). QSARs are quantitative models yielding a continuous or categorical result. |
| scopeNote | The aim of a QSAR model is typically to reduce time, monetary cost and needed animal testing., To facilitate practical application of (Q)SAR approaches in regulatory contexts by governments and industry and to improve their regulatory acceptance, the OECD (Q)SAR project has developed various outcomes such as the principles for the validation of (Q)SAR models, guidance documents as well as the QSAR Toolbox. |
| Formal description | |
| subClassOf | MathematicalModel |
QuestionAnswering#
| IRI | https://w3id.org/ssbd/QuestionAnswering |
| Annotations | |
|---|---|
| prefLabel | QuestionAnswering |
| definition | A subfield of natural language processing and information retrieval that focuses on building systems capable of automatically answering questions posed by humans in natural language. |
| Formal description | |
| subClassOf | NaturalLanguageUnderstanding |
RandomForest#
| IRI | https://w3id.org/ssbd/RandomForest |
| Annotations | |
|---|---|
| prefLabel | RandomForest |
| definition | A prediction learning model for classification and regression that builds multiple decision trees during training. |
| Formal description | |
| subClassOf | PredictionLearningModel |
RecurrentNeuralNetwork#
| IRI | https://w3id.org/ssbd/RecurrentNeuralNetwork |
| Annotations | |
|---|---|
| prefLabel | RecurrentNeuralNetwork |
| definition | Neural network designed for sequential or time-series data, featuring feedback connections that allow information to persist. |
| Formal description | |
| subClassOf | DeepLearningModel |
RegressionModel#
| IRI | https://w3id.org/ssbd/RegressionModel |
| Annotations | |
|---|---|
| prefLabel | RegressionModel |
| definition | A supervised learning model used to predict continuous, numerical output values based on labeled training data. |
| Formal description | |
| subClassOf | SupervisedLearningModel |
| Subclasses | StepwiseRegressionModel, LogisticRegressionModel |
ReinforcedLearningModel#
| IRI | https://w3id.org/ssbd/ReinforcedLearningModel |
| Annotations | |
|---|---|
| prefLabel | ReinforcedLearningModel |
| altLabel | ReinforcementLearning |
| definition | A machine learning model where an intelligent "agent" learns to make optimal, sequential decisions by interacting with an environment, using trial-and-error to maximize cumulative rewards. |
| Formal description | |
| subClassOf | MachineLearningModel |
| Subclasses | MonteCarloLearningModel, DynamicProgramming, HeuristicLearningModel |
RemommenderSystem#
| IRI | https://w3id.org/ssbd/RecommenderSystem |
| Annotations | |
|---|---|
| prefLabel | RemommenderSystem |
| altLabel | Recommendation |
| definition | A information filtering system using supervised learning to suggest items most relevant to a particular user. |
| Formal description | |
| subClassOf | SupervisedLearningModel |
| Subclasses | CollaborativeFiltering |
Replica#
| IRI | https://w3id.org/emmo/hume#Replica |
| Annotations | |
|---|---|
| prefLabel | Replica |
| definition | A model that not only resembles the object, but also can express some of the object's functions. |
| Formal description | |
| subClassOf | FunctionalModel, ResemblanceModel |
Example
A small scale replica of a plane tested in a wind gallery shares the same functionality in terms of aerodynamic behaviour of the bigger one.
Pinocchio is a functional model of a boy since it imitates the external behaviour without having the internal biological structure of a human being (it is made of magic wood…).
ResemblanceModel#
| IRI | https://w3id.org/emmo/hume#ResemblanceIcon |
| Annotations | |
|---|---|
| prefLabel | ResemblanceModel |
| altLabel | ResemblanceIcon |
| definition | A model that mimics the spatial or temporal shape of the object. |
| scopeNote | A model that focus on WHERE/WHEN the object is, in the sense of spatial or temporal shape., The subclass of model inspired by Peirceian category a) the image, which depends on a simple quality (e.g. picture). |
| Formal description | |
| subClassOf | Model |
| Subclasses | Replica |
Example
A geographical map that imitates the shape of the landscape and its properties at a specific historical time.
SelfTrainingModel#
| IRI | https://w3id.org/ssbd/SelfTrainingModel |
| Annotations | |
|---|---|
| prefLabel | SelfTrainingModel |
| definition | A semi-supervised machine learning model that improves model performance by iteratively labeling unlabeled data. |
| Formal description | |
| subClassOf | SemiSupervicedLearningModel |
SemiSupervicedLearningModel#
| IRI | https://w3id.org/ssbd/SemiSupervicedLearningModel |
| Annotations | |
|---|---|
| prefLabel | SemiSupervicedLearningModel |
| definition | A machine learning paradigm that trains models using a small amount of labeled data combined with a large volume of unlabeled data. |
| Formal description | |
| subClassOf | MachineLearningModel |
| Subclasses | SelfTrainingModel, GraphBasedLearningModel, LowDensitySeparationModel |
SiameseNeuralNetwork#
| IRI | https://w3id.org/ssbd/SiameseNeuralNetwork |
| Annotations | |
|---|---|
| prefLabel | SiameseNeuralNetwork |
| definition | Class of neural network architectures containing two or more identical subnetworks with shared weights. |
| Formal description | |
| subClassOf | DeepLearningModel |
Software#
| IRI | https://w3id.org/ssbd/Software |
| Annotations | |
|---|---|
| prefLabel | Software, Software |
| definition | All or part of the programs, procedures, rules, and associated documentation of an information processing system. |
| Formal description | |
| subClassOf | Data |
| Subclasses | Profiler, QSARSoftware, ComputationalTool, DataProcessingSoftware |
StatisticalModel#
| IRI | https://w3id.org/emmo/hume#StatisticalModel |
| Annotations | |
|---|---|
| prefLabel | StatisticalModel |
| definition | A mathematical model that embodies a set of statistical assumptions concerning the generation of sample data (and similar data from a larger population). |
| Formal description | |
| subClassOf | MathematicalModel |
| Subclasses | StatisticalTest |
StatisticalTest#
| IRI | https://w3id.org/emmo/hume#StatisticalTest |
| Annotations | |
|---|---|
| prefLabel | StatisticalTest |
| definition | A statistical model for analyzing data to determine if research results are significant and to decide whether to reject the null hypothesis, assessing if findings occurred by chance. |
| Formal description | |
| subClassOf | StatisticalModel |
| Subclasses | CumulativeHypergeometricTest |
StepwiseRegressionModel#
| IRI | https://w3id.org/ssbd/StepwiseRegressionModel |
| Annotations | |
|---|---|
| prefLabel | StepwiseRegressionModel |
| definition | A regression model of fitting regression models in which the choice of predictive variables is carried out by an automatic procedure. |
| Formal description | |
| subClassOf | RegressionModel |
StructureManipulationModel#
| IRI | https://w3id.org/emmo/hume#StructureManipulationModel |
| Annotations | |
|---|---|
| prefLabel | StructureManipulationModel |
| definition | A physics based model that manipulates atomic structures. |
| Formal description | |
| subClassOf | AtomisticModel |
SupervisedLearningModel#
| IRI | https://w3id.org/ssbd/SupervisedLearningModel |
| Annotations | |
|---|---|
| prefLabel | SupervisedLearningModel |
| definition | A machine learning paradigm where models are trained using labeled data (input data paired with the correct output) to learn mapping functions that predict outcomes for new, unseen data. |
| Formal description | |
| subClassOf | MachineLearningModel |
| Subclasses | RegressionModel, Classification, PredictionLearningModel, RemommenderSystem |
SupportVectorMachine#
| IRI | https://w3id.org/ssbd/SupportVectorMachine |
| Annotations | |
|---|---|
| prefLabel | SupportVectorMachine |
| altLabel | SVM |
| definition | Supervised machine learning algorithms used for classification, regression, and outlier detection. |
| Formal description | |
| subClassOf | Classification |
TDistributedStochasticNeighborEmbedding#
| IRI | https://w3id.org/ssbd/TDistributedStochasticNeighborEmbedding |
| Annotations | |
|---|---|
| prefLabel | TDistributedStochasticNeighborEmbedding |
| altLabel | t-SNE |
| definition | A non-linear dimensionality reduction model excellent for visualizing high-dimensional data in 2D or 3D. |
| Formal description | |
| subClassOf | DimensionalityReduction |
TargetTracking#
| IRI | https://w3id.org/ssbd/TargetTracking |
| Annotations | |
|---|---|
| prefLabel | TargetTracking |
| definition | A computer vision model for automatically identifying objects in a video and interpreting them as a set of trajectories with high accuracy. |
| Formal description | |
| subClassOf | ComputerVision |
TextGeneration#
| IRI | https://w3id.org/ssbd/TextGeneration |
| Annotations | |
|---|---|
| prefLabel | TextGeneration |
| definition | Natural language subfield that focuses on automatically producing human-like, coherent, and contextually relevant text or speech from structured or unstructured data. |
| Formal description | |
| subClassOf | NaturalLanguageGeneration |
| Subclasses | LargeLanguageModel |
TransformerAI#
| IRI | https://w3id.org/ssbd/TransformerAI |
| Annotations | |
|---|---|
| prefLabel | TransformerAI |
| definition | Deep-learning architecture introduced by Google in 2017 that power modern generative AI like ChatGPT and Gemini. |
| scopeNote | |
| Formal description | |
| subClassOf | DeepLearningModel |
| Subclasses | ModernGenerativeAIModel |
UnsupervicedLearningModel#
| IRI | https://w3id.org/ssbd/UnsupervicedLearningModel |
| Annotations | |
|---|---|
| prefLabel | UnsupervicedLearningModel |
| definition | A type of machine learning that analyzes and clusters unlabeled datasets to discover hidden patterns, structures, or relationships without human intervention. |
| Formal description | |
| subClassOf | MachineLearningModel |
| Subclasses | Clustering |
XGBoostRegressor#
| IRI | https://w3id.org/ssbd/XGBoostRegessor |
| Annotations | |
|---|---|
| prefLabel | XGBoostRegressor |
| definition | An optimized machine learning algorithm that uses an ensemble of decision trees within a gradient boosting framework to predict continuous numerical values. |
| scopeNote | XGBoost Regressor is widely used in data science competitions and real-world applications due to its speed, performance, and features like built-in regularization and automatic handling of missing values. |
| Formal description | |
| subClassOf | PredictionLearningModel |
Object Properties#
hasParticipant#
| IRI | https://w3id.org/ssbd/hasParticipant |
| Annotations | |
|---|---|
| prefLabel | hasParticipant |
| definition | The relation between a process and an object participating to it, i.e. that is relevant to the process itself. |
| scopeNote | Participation is a parthood relation - you must be part of the process to contribute to it. A participant whose 4D extension is totally contained within the process. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, ObjectProperty, hasProperPart |
implementsModel#
| IRI | https://w3id.org/ssbd/implementsModel |
| Annotations | |
|---|---|
| prefLabel | implementsModel |
| definition | Relates a software to the model it implements. |
| scopeNote | Semiotically a software can be seen as an executable sign that stands for the model it implements. |
| Formal description | |
| subPropertyOf | ObjectProperty, IrreflexiveProperty, AsymmetricProperty, ObjectProperty, standsFor |
| Domain | Software |
| Range | Model |
Module: Cheminf Terms#
Classes#
ACDLabsIndexName#
| IRI | http://semanticscience.org/resource/CHEMINF_000523 |
| Annotations | |
|---|---|
| prefLabel | ACDLabsIndexName |
| definition | A molecular entity name that represents the name of a molecular structure determined by the naming algorithms developed by ACD/Labs. |
| source | https://www.acdlabs.com/products/name/ |
| Formal description | |
| subClassOf | MolecularEntityName |
ALogPCalculatedByPipelinePilot#
| IRI | http://semanticscience.org/resource/CHEMINF_000305 |
| Annotations | |
|---|---|
| prefLabel | ALogPCalculatedByPipelinePilot |
| definition | ALogP calculated by Pipeline Pilot |
| Formal description | |
| subClassOf | ALogPDescriptor |
ALogPDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000295 |
| Annotations | |
|---|---|
| prefLabel | ALogPDescriptor |
| altLabel | ALogP |
| definition | The ALogP descriptor described by Ghose and Crippen in 1986 and 1987. |
| Formal description | |
| subClassOf | LogPDescriptor |
| Subclasses | ALogPCalculatedByPipelinePilot |
AbsoluteConfigurationStereochemicalDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000519 |
| Annotations | |
|---|---|
| prefLabel | AbsoluteConfigurationStereochemicalDescriptor |
| definition | The spatial arrangement of the atoms of a chiral molecular entity (or group) and its stereochemical description e.g. R or S. |
| source | https://doi.org/10.1351/goldbook.A00020 |
| Formal description | |
| subClassOf | StereochemicalDescriptor |
| Subclasses | RSStereochemicalDescriptor |
AbsoluteSMILESDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000199 |
| Annotations | |
|---|---|
| prefLabel | AbsoluteSMILESDescriptor |
| definition | An absolute SMILES descriptor is an isomeric SMILES descriptor that is produced using a canonicalization algorithm. |
| Formal description | |
| subClassOf | IsomericSMILESDescriptor |
AcceptorFieldAtoms(Boehm,Klebe)#
| IRI | http://semanticscience.org/resource/CHEMINF_001512 |
| Annotations | |
|---|---|
| prefLabel | AcceptorFieldAtoms(Boehm,Klebe) |
| definition | Counts the number of acceptor field atoms for a carbonyl oxygen probe using force field based definition. |
| doi | http://dx.doi.org/10.1021/jm011039x |
| Formal description | |
| subClassOf | ElectronicDescriptor |
AcceptorsOrDonorsFieldAtoms(Boehm,Klebe)#
| IRI | http://semanticscience.org/resource/CHEMINF_001514 |
| Annotations | |
|---|---|
| prefLabel | AcceptorsOrDonorsFieldAtoms(Boehm,Klebe) |
| definition | Counts the number of acceptor/donor field atoms for a carbonyl oxygen or amino hydrogen probe. |
| doi | http://dx.doi.org/10.1021/jm011039x |
| Formal description | |
| subClassOf | ElectronicDescriptor |
AcidDissociationConstant#
| IRI | http://semanticscience.org/resource/CHEMINF_000194 |
| Annotations | |
|---|---|
| prefLabel | AcidDissociationConstant |
| altLabel | Ka |
| definition | the acid dissociation constant, Ka, is quantitative measure of the strength of an acid in solution. It is the equilibrium constant for a chemical reaction known as dissociation in the context of acid-base reactions. |
| Formal description | |
| subClassOf | EquilibriumConstant |
AcidicGroupCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000293 |
| Annotations | |
|---|---|
| prefLabel | AcidicGroupCount |
| definition | A descriptor that specifies the integer count of acidic groups in a given molecular entity. |
| Formal description | |
| subClassOf | CountDescriptor |
| Restrictions |
|
AlanineCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000271 |
| Annotations | |
|---|---|
| prefLabel | AlanineCount |
| definition | Alanine count |
| Formal description | |
| subClassOf | AminoAcidCount |
AminoAcidCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000270 |
| Annotations | |
|---|---|
| prefLabel | AminoAcidCount |
| definition | a count of the number of amino acid residues. |
| Formal description | |
| subClassOf | CountDescriptor |
| Subclasses | AsparagineCount, GlutamateCount, GlutamineCount, CovalentUnitCount, MethionineCount, ArginineCount, CysteineCount, ProlineCount, TyrosineCount, PhenylalanineCount, TryptophanCount, GlycineCount, SerineCount, LysineCount, ValineCount, AspartateCount, IsoleucineCount, AlanineCount, LeucineCount, ThreonineCount |
ArginineCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000272 |
| Annotations | |
|---|---|
| prefLabel | ArginineCount |
| definition | Arginine count |
| Formal description | |
| subClassOf | AminoAcidCount |
AromaticAtomCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000232 |
| Annotations | |
|---|---|
| prefLabel | AromaticAtomCount |
| definition | A descriptor that provides the integer count of aromatic atoms in a given molecular entity. |
| Formal description | |
| subClassOf | AtomCount |
| Restrictions |
|
AromaticBondCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000243 |
| Annotations | |
|---|---|
| prefLabel | AromaticBondCount |
| definition | A descriptor that provides the integer count of aromatic bonds in a given molecular entity. |
| Formal description | |
| subClassOf | BondCount |
| Restrictions |
|
AromaticCycleCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000381 |
| Annotations | |
|---|---|
| prefLabel | AromaticCycleCount |
| definition | Aromatic cycle count |
| Formal description | |
| subClassOf | CycleCount |
AromaticityDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000056 |
| Annotations | |
|---|---|
| prefLabel | AromaticityDescriptor |
| definition | An aromaticity descriptor is a chemical descriptor which indicates the aromaticity of a molecular entity. |
| Formal description | |
| subClassOf | ElectronicDescriptor |
| Subclasses | BondAromaticityDescriptor |
| Restrictions |
|
AsparagineCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000273 |
| Annotations | |
|---|---|
| prefLabel | AsparagineCount |
| definition | Asparagine count |
| Formal description | |
| subClassOf | AminoAcidCount |
AspartateCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000274 |
| Annotations | |
|---|---|
| prefLabel | AspartateCount |
| definition | Aspartate count |
| Formal description | |
| subClassOf | AminoAcidCount |
AtmosphericOHRateConstant#
| IRI | http://semanticscience.org/resource/CHEMINF_000434 |
| Annotations | |
|---|---|
| prefLabel | AtmosphericOHRateConstant |
| definition | A physical descriptor for the rate constant of a reaction of a chemical entity with OH. This is used to describe the atmospheric behaviour (i.e. stability) of the entity. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Restrictions |
|
Atom#
| IRI | http://purl.obolibrary.org/obo/CHEBI_33250 |
| Annotations | |
|---|---|
| prefLabel | Atom |
| definition | A chemical entity constituting the smallest component of an element having the chemical properties of the element. |
| Formal description | |
| subClassOf | Atom, ChemicalEntity |
AtomCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000263 |
| Annotations | |
|---|---|
| prefLabel | AtomCount |
| definition | A descriptor that specifies the integer count of atoms in a given molecular entity. |
| Formal description | |
| subClassOf | CountDescriptor |
| Subclasses | MetalAtomCount, AromaticAtomCount, IsotopeAtomCount, HeavyAtomCount, OxygenAtomCount |
| Restrictions |
|
AtomStereocenterCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000205 |
| Annotations | |
|---|---|
| prefLabel | AtomStereocenterCount |
| definition | Atom stereocenter count |
| Formal description | |
| subClassOf | StereocenterCount |
| Subclasses | DefinedAtomStereocenterCount, UndefinedAtomStereocenterCount |
AtomicChargeDensityDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000264 |
| Annotations | |
|---|---|
| prefLabel | AtomicChargeDensityDescriptor |
| definition | Atomic charge density descriptor |
| Formal description | |
| subClassOf | ChargeDensityDescriptor |
| Restrictions | |
AtomicConnectivityIndex#
| IRI | http://semanticscience.org/resource/CHEMINF_000116 |
| Annotations | |
|---|---|
| prefLabel | AtomicConnectivityIndex |
| definition | An atomic connectivity index is an atomic descriptor that is a measure of atomic connectivity, which can take various forms (e.g. zero-order, or first-order). |
| Formal description | |
| subClassOf | GeometricDescriptor |
| Restrictions | |
AtomicDegree#
| IRI | http://semanticscience.org/resource/CHEMINF_000090 |
| Annotations | |
|---|---|
| prefLabel | AtomicDegree |
| definition | The integer number of non-H substituents of an atom. |
| Formal description | |
| subClassOf | CountDescriptor |
| Restrictions | |
AtomicHardnessDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000097 |
| Annotations | |
|---|---|
| prefLabel | AtomicHardnessDescriptor |
| definition | An atomic hardness descriptor is an atomic descriptor that estimates the difference between the ionization potential and the electron affinity of a given atom. |
| Formal description | |
| subClassOf | ChargeDelocalizationDescriptor |
| Restrictions | |
AtomicMassDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000084 |
| Annotations | |
|---|---|
| prefLabel | AtomicMassDescriptor |
| definition | Atomic mass descriptor |
| Formal description | |
| subClassOf | MassDescriptor |
| Restrictions | |
AtomicOrder#
| IRI | http://semanticscience.org/resource/CHEMINF_000010 |
| Annotations | |
|---|---|
| prefLabel | AtomicOrder |
| definition | Atomic order is an atomic descriptor that specifies the ordinal position of an atom. |
| Formal description | |
| subClassOf | PositionalDescriptor |
| Restrictions | |
AtomicPolarizabilitySum#
| IRI | http://semanticscience.org/resource/CHEMINF_000002 |
| Annotations | |
|---|---|
| prefLabel | AtomicPolarizabilitySum |
| definition | atomic polarizability sum is the sum of the atomic polarizabilities (including implicit hydrogens). |
| Formal description | |
| subClassOf | ChargeDelocalizationDescriptor |
AtomicQSARDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000112 |
| Annotations | |
|---|---|
| prefLabel | AtomicQSARDescriptor |
| definition | An atomic QSAR descriptor is a QSAR descriptor which gives a quantitative value to some aspect of an atom which is part of a molecular entity. |
| Formal description | |
| subClassOf | QSARDescriptor |
| Restrictions |
|
AtomicSoftnessDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000099 |
| Annotations | |
|---|---|
| prefLabel | AtomicSoftnessDescriptor |
| definition | An atomic softness descriptor is an atomic descriptor which is about the charge delocalizing ability of a given atom. |
| Formal description | |
| subClassOf | ChargeDelocalizationDescriptor |
| Restrictions | |
AtomicValence#
| IRI | http://semanticscience.org/resource/CHEMINF_000096 |
| Annotations | |
|---|---|
| prefLabel | AtomicValence |
| definition | http://goldbook.iupac.org/V06588.html] |
| Formal description | |
| subClassOf | ElectronicDescriptor |
| Restrictions | |
AutoignitionTemperatureDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000444 |
| Annotations | |
|---|---|
| prefLabel | AutoignitionTemperatureDescriptor |
| definition | A physical descriptor of the lowest temperature at a substance will spontaneously ignite in a normal atmosphere without an external source of ignition. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Restrictions |
|
AverageMolecularWeightCalculatedByRDKitSoftwareLibraryVersion2015092#
| IRI | http://semanticscience.org/resource/CHEMINF_000807 |
| Annotations | |
|---|---|
| prefLabel | AverageMolecularWeightCalculatedByRDKitSoftwareLibraryVersion2015092 |
| definition | Average molecular weight calculated by RDKit software library version 2015_09_2 |
| Formal description | |
| subClassOf | AverageMolecularWeightDescriptor |
AverageMolecularWeightDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000216 |
| Annotations | |
|---|---|
| prefLabel | AverageMolecularWeightDescriptor |
| definition | The mass of a molecule calculated using the average mass of each element weighted for its natural isotopic abundance. E.g., Carbon has two natural isotopes 12 and 13 with relative abundances of 98.9% and 1.1% to yield an average mass of 12.011 g/mol |
| Formal description | |
| subClassOf | MolecularMassDescriptor |
| Subclasses | AverageMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, MolecularWeightCalculatedByPipelinePilot, MolecularWeightCalculatedByThePubchemSoftwareLibrary, MolecularWeightOfTheCorrespondingFreeBase, AverageMolecularWeightCalculatedByRDKitSoftwareLibraryVersion2015092 |
AverageMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#
| IRI | http://semanticscience.org/resource/CHEMINF_000484 |
| Annotations | |
|---|---|
| prefLabel | AverageMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| definition | Average molecular weight descriptor calculated by ACD/Labs PhysChem software library version 12.01 |
| Formal description | |
| subClassOf | AverageMolecularWeightDescriptor |
BCUT#
| IRI | http://semanticscience.org/resource/CHEMINF_001500 |
| Annotations | |
|---|---|
| prefLabel | BCUT |
| definition | Eigenvalue based descriptor noted for its utility in chemical diversity. |
| doi | http://dx.doi.org/10.1021/ci980137x |
| Formal description | |
| subClassOf | TopologicalDescriptor |
BasicGroupCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000294 |
| Annotations | |
|---|---|
| prefLabel | BasicGroupCount |
| definition | A descriptor that specifies the integer count of basic groups in a given molecular entity. |
| Formal description | |
| subClassOf | CountDescriptor |
| Restrictions |
|
BioconcentrationFactorAtPH5.5CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#
| IRI | http://semanticscience.org/resource/CHEMINF_000365 |
| Annotations | |
|---|---|
| prefLabel | BioconcentrationFactorAtPH5.5CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| definition | Bioconcentration factor at pH 7.4 that has been calculated by ACD/Labs PhysChem software library version 12.01. |
| Formal description | |
| subClassOf | BioconcentrationFactorDescriptor |
BioconcentrationFactorAtPH7.4CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#
| IRI | http://semanticscience.org/resource/CHEMINF_000366 |
| Annotations | |
|---|---|
| prefLabel | BioconcentrationFactorAtPH7.4CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| definition | Bioconcentration factor at pH 7.4 that has been calculated by ACD/Labs PhysChem software library version 12.01. |
| Formal description | |
| subClassOf | BioconcentrationFactorDescriptor |
BioconcentrationFactorDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000414 |
| Annotations | |
|---|---|
| prefLabel | BioconcentrationFactorDescriptor |
| definition | A descriptor of the ratio of the concentration of a chemical substance in an organism immersed in water to that in the surrounding water at equilibrium. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Subclasses | BioconcentrationFactorAtPH7.4CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, BioconcentrationFactorAtPH5.5CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| Restrictions |
|
BoilingPointAt760MmHgPressureCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#
| IRI | http://semanticscience.org/resource/CHEMINF_000347 |
| Annotations | |
|---|---|
| prefLabel | BoilingPointAt760MmHgPressureCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| definition | The boiling point of a substance at 760 mmHg pressure that has been calculated by ACD/Labs PhysChem software library version 12.01. |
| Formal description | |
| subClassOf | BoilingPointDescriptor |
BoilingPointDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000257 |
| Annotations | |
|---|---|
| prefLabel | BoilingPointDescriptor |
| definition | Boiling point descriptor, The boiling point descriptor indicates the temperature at which a chemical substance undergoes a state transition from liquid to gas, at standard conditions. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Subclasses | BoilingPointAt760MmHgPressureCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| Restrictions |
|
BondAromaticityDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000237 |
| Annotations | |
|---|---|
| prefLabel | BondAromaticityDescriptor |
| definition | A bond aromaticity descriptor is an aromaticity descriptor associated with a bond within a chemical entity which indicates whether that bond belongs to an aromatic system. |
| Formal description | |
| subClassOf | AromaticityDescriptor |
| Restrictions |
|
BondChargeDensityDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000226 |
| Annotations | |
|---|---|
| prefLabel | BondChargeDensityDescriptor |
| definition | Bond charge density descriptor |
| Formal description | |
| subClassOf | ChargeDensityDescriptor |
BondCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000233 |
| Annotations | |
|---|---|
| prefLabel | BondCount |
| definition | A descriptor that specifies the integer count of bonds in a given molecular entity. |
| Formal description | |
| subClassOf | CountDescriptor |
| Subclasses | RotatableBondCount, AromaticBondCount |
| Restrictions |
|
BondDissociationEnthalpyDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000252 |
| Annotations | |
|---|---|
| prefLabel | BondDissociationEnthalpyDescriptor |
| definition | Bond dissociation enthalpy descriptor captures the enthalpy associated with the process of breaking the bond in question. This could be measured or calculated in vacuo or in a specific Solvent, at a given temperature and pressure. Depends on molecular conformation. |
| Formal description | |
| subClassOf | DissociationEnergyDescriptor |
BondDissociationEntropyDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000265 |
| Annotations | |
|---|---|
| prefLabel | BondDissociationEntropyDescriptor |
| definition | Bond dissociation entropy descriptor captures the entropy associated with the process of breaking the bond in question. This could be measured or calculated in vacuo or in a specific Solvent, at a given temperature and pressure. Depends on molecular conformation. |
| Formal description | |
| subClassOf | DissociationEnergyDescriptor |
BondDissociationGibbsEnergyDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000224 |
| Annotations | |
|---|---|
| prefLabel | BondDissociationGibbsEnergyDescriptor |
| definition | Bond dissociation Gibbs energy descriptor captures the Gibbs energy associated with the process of breaking the bond in question. This could be measured or calculated in vacuo or in a specific Solvent, at a given temperature and pressure. Depends on molecular conformation. |
| Formal description | |
| subClassOf | DissociationEnergyDescriptor |
BondLengthDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000132 |
| Annotations | |
|---|---|
| prefLabel | BondLengthDescriptor |
| definition | A bond length descriptor is a dimensional extent descriptor which gives the measured or predicted (idealised) length of an atom to atom bond within a chemical entity. |
| Formal description | |
| subClassOf | DimensionalExtentDescriptor |
BondMultiplicityDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000130 |
| Annotations | |
|---|---|
| prefLabel | BondMultiplicityDescriptor |
| definition | A bond multiplicity descriptor is a chemical descriptor that in primitive cases is defined as half of the difference between the number of bonding and antibonding electrons in a particular system, but may also be defined with relation to the strength of a single bond. |
| Formal description | |
| subClassOf | ElectronicDescriptor |
BondOrderDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000062 |
| Annotations | |
|---|---|
| prefLabel | BondOrderDescriptor |
| definition | A bond order descriptor is a descriptor associated with a bond in a chemical entity which indicates the order of the bond (single, double or triple). |
| Formal description | |
| subClassOf | GeometricDescriptor |
BondPartialPiCharge#
| IRI | http://semanticscience.org/resource/CHEMINF_001501 |
| Annotations | |
|---|---|
| prefLabel | BondPartialPiCharge |
| definition | Descriptor that calculates bond-pi Partial charge of a bond by determining the difference the Partial Pi Charge on atoms A and B of a bond (based in Gasteiger Charge). |
| Formal description | |
| subClassOf | ElectronicDescriptor |
BondPartialSigmaCharge#
| IRI | http://semanticscience.org/resource/CHEMINF_001502 |
| Annotations | |
|---|---|
| prefLabel | BondPartialSigmaCharge |
| definition | Descriptor that calculates bond-sigma Partial charge of a bond. |
| Formal description | |
| subClassOf | ElectronicDescriptor |
BondPartialTotalCharge#
| IRI | http://semanticscience.org/resource/CHEMINF_001503 |
| Annotations | |
|---|---|
| prefLabel | BondPartialTotalCharge |
| definition | Descriptor that calculates bond-total Partial charge of a bond. |
| Formal description | |
| subClassOf | ElectronicDescriptor |
BondPolarizabilities#
| IRI | http://semanticscience.org/resource/CHEMINF_001100 |
| Annotations | |
|---|---|
| prefLabel | BondPolarizabilities |
| definition | Descriptor that calculates the sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens). |
| Formal description | |
| subClassOf | ElectronicDescriptor |
| Restrictions |
|
BondSigmaElectronegativity#
| IRI | http://semanticscience.org/resource/CHEMINF_001504 |
| Annotations | |
|---|---|
| prefLabel | BondSigmaElectronegativity |
| definition | Descriptor that calculates of bond-Polarizability of a bond by determining the difference the Sigma electronegativity on atoms A and B of a bond. |
| Formal description | |
| subClassOf | ElectronicDescriptor |
BondStereocenterCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000213 |
| Annotations | |
|---|---|
| prefLabel | BondStereocenterCount |
| definition | Bond stereocenter count |
| Formal description | |
| subClassOf | StereocenterCount |
| Subclasses | UndefinedBondStereocenterCount, DefinedBondStereocenterCount |
BondsToAtom#
| IRI | http://semanticscience.org/resource/CHEMINF_001505 |
| Annotations | |
|---|---|
| prefLabel | BondsToAtom |
| definition | Descriptor based on the number of bonds on the shortest path between two atoms (topological distance). |
| Formal description | |
| subClassOf | TopologicalDescriptor |
CASRegistryNumber#
| IRI | http://semanticscience.org/resource/CHEMINF_000446 |
| Annotations | |
|---|---|
| prefLabel | CASRegistryNumber |
| definition | Identifier used by the Chemical Abstracts Service database. |
| Formal description | |
| subClassOf | ChemicalDatabaseIdentifier |
CanonicalSMILESDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000007 |
| Annotations | |
|---|---|
| prefLabel | CanonicalSMILESDescriptor |
| definition | A canonical SMILES descriptor is a SMILES descriptor that is produced using a canonicalization algorithm which results in one special generic SMILES among all valid possibilities. |
| Formal description | |
| subClassOf | SMILESDescriptor |
| Subclasses | CanonicalSmilesGeneratedByOEChem |
CanonicalSmilesGeneratedByOEChem#
| IRI | http://semanticscience.org/resource/CHEMINF_000376 |
| Annotations | |
|---|---|
| prefLabel | CanonicalSmilesGeneratedByOEChem |
| definition | Canonical smiles generated by OEChem |
| Formal description | |
| subClassOf | CanonicalSMILESDescriptor |
CarbonConnectivityIndex(order0)#
| IRI | http://semanticscience.org/resource/CHEMINF_001534 |
| Annotations | |
|---|---|
| prefLabel | CarbonConnectivityIndex(order0) |
| definition | Descriptor that calculates the carbon connectivity index (order 0). |
| Formal description | |
| subClassOf | TopologicalDescriptor |
CarbonConnectivityIndex(order1)#
| IRI | http://semanticscience.org/resource/CHEMINF_001537 |
| Annotations | |
|---|---|
| prefLabel | CarbonConnectivityIndex(order1) |
| definition | Descriptor that calculates carbon connectivity index (order 1). |
| Formal description | |
| subClassOf | TopologicalDescriptor |
CarbonTypes#
| IRI | http://semanticscience.org/resource/CHEMINF_001533 |
| Annotations | |
|---|---|
| prefLabel | CarbonTypes |
| definition | Characterizes the carbon connectivity in terms of hybridization |
| Formal description | |
| subClassOf | TopologicalDescriptor |
ChEBIIdentifier#
| IRI | http://semanticscience.org/resource/CHEMINF_000407 |
| Annotations | |
|---|---|
| prefLabel | ChEBIIdentifier |
| definition | Database identifier used by ChEBI. |
| Formal description | |
| subClassOf | ChemicalDatabaseIdentifier |
ChEBIName#
| IRI | http://semanticscience.org/resource/CHEMINF_000550 |
| Annotations | |
|---|---|
| prefLabel | ChEBIName |
| definition | ChEBI name |
| Formal description | |
| subClassOf | PreferredName |
ChEMBLIdentifier#
| IRI | http://semanticscience.org/resource/CHEMINF_000412 |
| Annotations | |
|---|---|
| prefLabel | ChEMBLIdentifier |
| definition | Identifier used by the ChEMBL database for compounds, assays, target, etc. |
| Formal description | |
| subClassOf | ChemicalDatabaseIdentifier |
ChargeDelocalizationDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000094 |
| Annotations | |
|---|---|
| prefLabel | ChargeDelocalizationDescriptor |
| definition | Charge delocalization descriptor |
| Formal description | |
| subClassOf | ElectronicDescriptor |
| Subclasses | AtomicHardnessDescriptor, AtomicPolarizabilitySum, MolarRefractivity, IonizationEnergyDescriptor, MolecularPolarizability, AtomicSoftnessDescriptor |
ChargeDensityDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000231 |
| Annotations | |
|---|---|
| prefLabel | ChargeDensityDescriptor |
| definition | A charge density descriptor is a chemical entity descriptor which indicates the distribution of the electric charge over the volume of the chemical entity. |
| Formal description | |
| subClassOf | ElectronicDescriptor |
| Subclasses | AtomicChargeDensityDescriptor, BondChargeDensityDescriptor |
| Restrictions |
|
ChargeDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000131 |
| Annotations | |
|---|---|
| prefLabel | ChargeDescriptor |
| definition | A charge descriptor is a chemical descriptor which indicates the charge of a chemical entity. |
| Formal description | |
| subClassOf | ElectronicDescriptor |
| Subclasses | TotalFormalChargeDescriptor, FormalChargeDescriptor, PartialChargeDescriptor |
| Restrictions |
|
ChargeWeightedPartialNegativeSurfaceArea#
| IRI | http://semanticscience.org/resource/CHEMINF_000153 |
| Annotations | |
|---|---|
| prefLabel | ChargeWeightedPartialNegativeSurfaceArea |
| altLabel | PNSA-3 |
| definition | charge weighted partial negative surface area |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
ChargeWeightedPartialPositiveSurfaceArea#
| IRI | http://semanticscience.org/resource/CHEMINF_000008 |
| Annotations | |
|---|---|
| prefLabel | ChargeWeightedPartialPositiveSurfaceArea |
| altLabel | PPSA-3 |
| definition | charge weighted partial positive surface area |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
ChemSpiderIdentifier#
| IRI | http://semanticscience.org/resource/CHEMINF_000405 |
| Annotations | |
|---|---|
| prefLabel | ChemSpiderIdentifier |
| definition | Database identifier used by ChemSpider. |
| Formal description | |
| subClassOf | ChemicalDatabaseIdentifier |
ChemSpiderTitle#
| IRI | http://semanticscience.org/resource/CHEMINF_000476 |
| Annotations | |
|---|---|
| prefLabel | ChemSpiderTitle |
| definition | ChemSpider title |
| Formal description | |
| subClassOf | ChemSpiderValidatedSynonym |
ChemSpiderUnvalidatedSynonym#
| IRI | http://semanticscience.org/resource/CHEMINF_000466 |
| Annotations | |
|---|---|
| prefLabel | ChemSpiderUnvalidatedSynonym |
| definition | ChemSpider unvalidated synonym |
| Formal description | |
| subClassOf | MolecularEntityName |
ChemSpiderValidatedSynonym#
| IRI | http://semanticscience.org/resource/CHEMINF_000465 |
| Annotations | |
|---|---|
| prefLabel | ChemSpiderValidatedSynonym |
| definition | ChemSpider validated synonym |
| Formal description | |
| subClassOf | PreferredName |
| Subclasses | ChemSpiderTitle |
ChemicalConnectivityTable#
| IRI | http://semanticscience.org/resource/CHEMINF_000055 |
| Annotations | |
|---|---|
| prefLabel | ChemicalConnectivityTable |
| definition | A chemical connectivity table is a structure descriptor which consists of a connection table representing bonds between atoms in a molecular entity. |
| Formal description | |
| subClassOf | StructuralDescriptor |
| Restrictions |
|
ChemicalDatabaseIdentifier#
| IRI | http://semanticscience.org/resource/CHEMINF_000464 |
| Annotations | |
|---|---|
| prefLabel | ChemicalDatabaseIdentifier |
| definition | Chemical database identifier |
| Formal description | |
| subClassOf | IdentifyingDescriptor |
| Subclasses | ValidatedChemicalDatabaseIdentifier, UniqueIngredientIdentifier, NationalServiceCenterNumber, EuropeanRegistryOfMaterialsIdentifier, HMDBIdentifier, GenBankNucleotideIdentifier, LipidMapsIdentifier, GenBankProteinIdentifier, ChemSpiderIdentifier, DrugBankIdentifier, ReactomeIdentifier, SwissLipidsIdentifier, PubChemIdentifier, ChEMBLIdentifier, CASRegistryNumber, ECNumber, ChEBIIdentifier, PDBLigandIdentifier, RTECSIdentifier, MolMeDBIdentifier, PDBStructureIdentifier, KEGGIdentifier |
ChemicalDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000123 |
| Annotations | |
|---|---|
| prefLabel | ChemicalDescriptor |
| definition | A chemical descriptor is a data item (quantity or value) about a chemical entity that conforms to a specification for how it is calculated, measured or recorded. |
| Formal description | |
| subClassOf | Indicator |
| Subclasses | PhysicalDescriptor, EnergeticDescriptor, GeometricDescriptor, QSARDescriptor, TopologicalDescriptor, StereochemicalDescriptor, ElectronicDescriptor, StructuralDescriptor, ConstitutionalDescriptor, IdentifyingDescriptor, PositionalDescriptor, TextualChemicalDescriptor, ChemicalSubstanceDescriptor, NumericChemicalDescriptor |
| Restrictions |
|
ChemicalEntity#
| IRI | http://semanticscience.org/resource/CHEMINF_000000 |
| Annotations | |
|---|---|
| prefLabel | ChemicalEntity |
| definition | A chemical entity is any molecular entity or chemical substance. |
| Formal description | |
| subClassOf | ChemicalEntity |
| Subclasses | ChemicalSubstance, Atom, MolecularEntity |
ChemicalGraph#
| IRI | http://semanticscience.org/resource/CHEMINF_000400 |
| Annotations | |
|---|---|
| prefLabel | ChemicalGraph |
| definition | A chemical graph is a structural descriptor in which the connectivity and constitution of the chemical entity are described in terms of a mathematical graph, usually with atoms as vertices and bonds as edges, but other variants exist. |
| Formal description | |
| subClassOf | StructuralDescriptor |
ChemicalSubstance#
| IRI | http://semanticscience.org/resource/CHEMINF_000266 |
| Annotations | |
|---|---|
| prefLabel | ChemicalSubstance |
| definition | Chemical substance, http://goldbook.iupac.org/C01039.html] |
| Formal description | |
| subClassOf | ChemicalSubstance, ChemicalEntity |
ChemicalSubstanceDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000513 |
| Annotations | |
|---|---|
| prefLabel | ChemicalSubstanceDescriptor |
| definition | Chemical substance descriptor |
| Formal description | |
| subClassOf | ChemicalDescriptor |
ChiChainIndices#
| IRI | http://semanticscience.org/resource/CHEMINF_001506 |
| Annotations | |
|---|---|
| prefLabel | ChiChainIndices |
| definition | Evluates the simple and valence chi chain descriptors (Kier and Hall) of orders 3, 4, 5, 6 and 7. |
| Formal description | |
| subClassOf | TopologicalDescriptor |
ChiClusterIndices#
| IRI | http://semanticscience.org/resource/CHEMINF_001507 |
| Annotations | |
|---|---|
| prefLabel | ChiClusterIndices |
| definition | Evluates the simple and valence chi cluster descriptors (Kier and Hall) of orders 3, 4,5 and 6. |
| Formal description | |
| subClassOf | TopologicalDescriptor |
ChiPathIndices#
| IRI | http://semanticscience.org/resource/CHEMINF_001508 |
| Annotations | |
|---|---|
| prefLabel | ChiPathIndices |
| definition | Evaluates the Kier and Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7. |
| Formal description | |
| subClassOf | TopologicalDescriptor |
ChiPathMinusclusterIndices#
| IRI | http://semanticscience.org/resource/CHEMINF_001509 |
| Annotations | |
|---|---|
| prefLabel | ChiPathMinusclusterIndices |
| definition | Evaluates the Kier and Hall Chi path cluster indices of orders 4,5 and 6. |
| Formal description | |
| subClassOf | TopologicalDescriptor |
CisMinustransStereochemicalDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000080 |
| Annotations | |
|---|---|
| prefLabel | CisMinustransStereochemicalDescriptor |
| definition | Cis-trans stereochemical descriptor, http://goldbook.iupac.org/C01092.html] |
| Formal description | |
| subClassOf | RelativeConfigurationStereochemicalDescriptor |
| Subclasses | CisStereochemicalDescriptor, TransStereochemicalDescriptor |
CisStereochemicalDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000081 |
| Annotations | |
|---|---|
| prefLabel | CisStereochemicalDescriptor |
| definition | Cis stereochemical descriptor |
| Formal description | |
| subClassOf | CisMinustransStereochemicalDescriptor |
CollectionOf3DAtomicCoordinates#
| IRI | http://semanticscience.org/resource/CHEMINF_000178 |
| Annotations | |
|---|---|
| prefLabel | CollectionOf3DAtomicCoordinates |
| definition | Collection of 3D atomic coordinates |
| Formal description | |
| subClassOf | CollectionOf3DCoordinates |
CollectionOf3DCoordinates#
| IRI | http://semanticscience.org/resource/CHEMINF_000177 |
| Annotations | |
|---|---|
| prefLabel | CollectionOf3DCoordinates |
| definition | Collection of 3D coordinates |
| Formal description | |
| subClassOf | StructuralDescriptor |
| Subclasses | CollectionOf3DAtomicCoordinates |
ComplexityDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000219 |
| Annotations | |
|---|---|
| prefLabel | ComplexityDescriptor |
| definition | A complexity descriptor denotes the how complicated a structure is, seen from both the point of view of the elements contained and its structural features . |
| Formal description | |
| subClassOf | StructuralDescriptor |
| Subclasses | FragmentComplexityDescriptor, StructureComplexityCalculatedByCactvs |
ConformerVolumeDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000269 |
| Annotations | |
|---|---|
| prefLabel | ConformerVolumeDescriptor |
| definition | Conformer volume descriptor |
| Formal description | |
| subClassOf | VolumeDescriptor |
ConnectivitySMILESDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_001104 |
| Annotations | |
|---|---|
| prefLabel | ConnectivitySMILESDescriptor |
| definition | A connectivity SMILES descriptor is a SMILES descriptor that does not include any stereochemical or isotopic information. |
| Formal description | |
| subClassOf | SMILESDescriptor |
ConstitutionalDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000136 |
| Annotations | |
|---|---|
| prefLabel | ConstitutionalDescriptor |
| definition | Constitutional descriptor |
| Formal description | |
| subClassOf | ChemicalDescriptor |
| Subclasses | CountDescriptor, MolecularFormula, PeriodOfAnAtom, PiMinuscontactOfTwoAtoms, ProtonBelongingToAnAromaticSystem, ProtonBelongingToAPiMinussystem, GroupOfAnAtom |
CountDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000209 |
| Annotations | |
|---|---|
| prefLabel | CountDescriptor |
| definition | A count descriptor is a chemical descriptor which is calculated by counting the number of features of a certain kind which are present in the chemical entity. |
| Formal description | |
| subClassOf | ConstitutionalDescriptor |
| Subclasses | AminoAcidCount, AtomCount, TautomerCount, CovalentUnitCount, CycleCount, BondCount, StereocenterCount, HydrogenBondDonorCount, StructuralAlertCount, HydrogenBondAcceptorCount, AtomicDegree, BasicGroupCount, EffectiveRotorCount, ZagrebIndex, PiMinussystemSize, ProtonCount, AcidicGroupCount, NeutronCount, SizeOfLargestChain |
CovalentUnitCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000280 |
| Annotations | |
|---|---|
| prefLabel | CovalentUnitCount, HistidineCount |
| definition | The number of covalent units (molecule / ion) in a chemical structure |
| Formal description | |
| subClassOf | AminoAcidCount, CountDescriptor |
| Subclasses | CovalentUnitCountGeneratedByPubchemSoftwareLibrary |
CovalentUnitCountGeneratedByPubchemSoftwareLibrary#
| IRI | http://semanticscience.org/resource/CHEMINF_000369 |
| Annotations | |
|---|---|
| prefLabel | CovalentUnitCountGeneratedByPubchemSoftwareLibrary |
| definition | Covalent unit count generated by pubchem software library |
| Formal description | |
| subClassOf | CovalentUnitCount |
CycleBasis#
| IRI | http://semanticscience.org/resource/CHEMINF_000105 |
| Annotations | |
|---|---|
| prefLabel | CycleBasis |
| definition | The cycle basis of a molecular structure is the smallest set of cycles (closed paths) formed in the graph representation of the structure, from which all other cycles can be computed. |
| Formal description | |
| subClassOf | StructuralDescriptor |
CycleCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000380 |
| Annotations | |
|---|---|
| prefLabel | CycleCount |
| definition | Cycle count |
| Formal description | |
| subClassOf | CountDescriptor |
| Subclasses | AromaticCycleCount |
CysteineCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000275 |
| Annotations | |
|---|---|
| prefLabel | CysteineCount |
| definition | Cysteine count |
| Formal description | |
| subClassOf | AminoAcidCount |
DLStereochemicalDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000051 |
| Annotations | |
|---|---|
| prefLabel | DLStereochemicalDescriptor |
| definition | DL stereochemical descriptor |
| Formal description | |
| subClassOf | RelativeConfigurationStereochemicalDescriptor |
| Subclasses | LStereochemicalDescriptor, DStereochemicalDescriptor |
| Restrictions |
|
DPSAMinus1#
| IRI | http://semanticscience.org/resource/CHEMINF_000154 |
| Annotations | |
|---|---|
| prefLabel | DPSAMinus1 |
| altLabel | DPSA-1 |
| definition | difference of PPSA-1 and PNSA-1 |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
DPSAMinus2#
| IRI | http://semanticscience.org/resource/CHEMINF_000155 |
| Annotations | |
|---|---|
| prefLabel | DPSAMinus2 |
| altLabel | DPSA-2 |
| definition | difference of FPSA-2 and PNSA-2 |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
DPSAMinus3#
| IRI | http://semanticscience.org/resource/CHEMINF_000156 |
| Annotations | |
|---|---|
| prefLabel | DPSAMinus3 |
| altLabel | DPSA-3 |
| definition | difference of PPSA-3 and PNSA-3 |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
DStereochemicalDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000052 |
| Annotations | |
|---|---|
| prefLabel | DStereochemicalDescriptor |
| definition | D stereochemical descriptor |
| Formal description | |
| subClassOf | DLStereochemicalDescriptor |
DefinedAtomStereocenterCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000206 |
| Annotations | |
|---|---|
| prefLabel | DefinedAtomStereocenterCount |
| definition | Defined atom stereocenter count |
| Formal description | |
| subClassOf | AtomStereocenterCount |
| Subclasses | DefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary |
DefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary#
| IRI | http://semanticscience.org/resource/CHEMINF_000370 |
| Annotations | |
|---|---|
| prefLabel | DefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary |
| definition | Defined atom stereocenter count generated by the pubchem software library |
| Formal description | |
| subClassOf | DefinedAtomStereocenterCount |
DefinedBondStereocenterCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000214 |
| Annotations | |
|---|---|
| prefLabel | DefinedBondStereocenterCount |
| definition | Defined bond stereocenter count |
| Formal description | |
| subClassOf | BondStereocenterCount |
| Subclasses | DefinedBondStereocenterCountGeneratedByPubchemSoftwareLibrary |
DefinedBondStereocenterCountGeneratedByPubchemSoftwareLibrary#
| IRI | http://semanticscience.org/resource/CHEMINF_000371 |
| Annotations | |
|---|---|
| prefLabel | DefinedBondStereocenterCountGeneratedByPubchemSoftwareLibrary |
| definition | Defined bond stereocenter count generated by pubchem software library |
| Formal description | |
| subClassOf | DefinedBondStereocenterCount |
DensityCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#
| IRI | http://semanticscience.org/resource/CHEMINF_000359 |
| Annotations | |
|---|---|
| prefLabel | DensityCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| definition | Density that has been calculated by ACD/Labs PhysChem software library version 12.01. |
| Formal description | |
| subClassOf | DensityDescriptor |
DensityDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000416 |
| Annotations | |
|---|---|
| prefLabel | DensityDescriptor |
| definition | A descriptor of the density of a given substance at a given temperature and pressure. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Subclasses | DensityCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| Restrictions |
|
DimensionalExtentDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000060 |
| Annotations | |
|---|---|
| prefLabel | DimensionalExtentDescriptor |
| definition | A dimensional extent descriptor is a physical property descriptor which describes some measurable length, area or volume aspect of a chemical entity. |
| Formal description | |
| subClassOf | GeometricDescriptor |
| Subclasses | SurfaceAreaDescriptor, BondLengthDescriptor, VolumeDescriptor |
DissociationEnergyDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000210 |
| Annotations | |
|---|---|
| prefLabel | DissociationEnergyDescriptor |
| definition | A dissociation energy descriptor is an energetic descriptor which gives a value for the dissociation energy for a chemical entity. |
| Formal description | |
| subClassOf | EnergeticDescriptor |
| Subclasses | BondDissociationGibbsEnergyDescriptor, BondDissociationEntropyDescriptor, BondDissociationEnthalpyDescriptor |
DistanceToAtom#
| IRI | http://semanticscience.org/resource/CHEMINF_001540 |
| Annotations | |
|---|---|
| prefLabel | DistanceToAtom |
| definition | Descriptor that calculates the 3D distance between two atoms. |
| Formal description | |
| subClassOf | GeometricDescriptor |
DonorFieldAtoms(Boehm,Klebe)#
| IRI | http://semanticscience.org/resource/CHEMINF_001515 |
| Annotations | |
|---|---|
| prefLabel | DonorFieldAtoms(Boehm,Klebe) |
| definition | Counts the number of donor field atoms for an amino hydrogen probe. |
| doi | http://dx.doi.org/10.1021/jm011039x |
| Formal description | |
| subClassOf | ElectronicDescriptor |
DrugBankIdentifier#
| IRI | http://semanticscience.org/resource/CHEMINF_000406 |
| Annotations | |
|---|---|
| prefLabel | DrugBankIdentifier |
| definition | Database identifier used by DrugBank. |
| Formal description | |
| subClassOf | ChemicalDatabaseIdentifier |
DrugTradeName#
| IRI | http://semanticscience.org/resource/CHEMINF_000561 |
| Annotations | |
|---|---|
| prefLabel | DrugTradeName |
| definition | Drug trade name |
| Formal description | |
| subClassOf | MolecularEntityName |
ECNumber#
| IRI | http://semanticscience.org/resource/CHEMINF_000447 |
| Annotations | |
|---|---|
| prefLabel | ECNumber, EINECSNo, EuropeanCommunityNumber |
| definition | A seven-digit identifier for chemical substances for regulatory purposes within the European Union. |
| Formal description | |
| subClassOf | ChemicalDatabaseIdentifier |
EccentricConnectivityIndexDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000192 |
| Annotations | |
|---|---|
| prefLabel | EccentricConnectivityIndexDescriptor |
| altLabel | EccentricConnectivityIndex |
| definition | Eccentric connectivity index descriptor |
| Formal description | |
| subClassOf | TopologicalDescriptor |
EffectivePolarizability#
| IRI | http://semanticscience.org/resource/CHEMINF_001541 |
| Annotations | |
|---|---|
| prefLabel | EffectivePolarizability |
| definition | Descriptor that calculates the effective polarizability of a given heavy atom. |
| Formal description | |
| subClassOf | ElectronicDescriptor |
EffectiveRotorCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000267 |
| Annotations | |
|---|---|
| prefLabel | EffectiveRotorCount |
| definition | A count descriptor that takes into account flexibility of rings and rotatable bonds. |
| Formal description | |
| subClassOf | CountDescriptor |
ElectronegativityDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000122 |
| Annotations | |
|---|---|
| prefLabel | ElectronegativityDescriptor |
| definition | An electronegativity descriptor is a chemical descriptor that is about the electronegativity quality of an atom. |
| Formal description | |
| subClassOf | ElectronicDescriptor |
| Restrictions | |
ElectronicDescriptor#
EnergeticDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000016 |
| Annotations | |
|---|---|
| prefLabel | EnergeticDescriptor |
| definition | An energetic descriptor is a chemical descriptor which captures information about some aspect of the energetic behaviour of a chemical entity. |
| Formal description | |
| subClassOf | ChemicalDescriptor |
| Subclasses | EnergyBandGap, FormationEnergyDescriptor, DissociationEnergyDescriptor, SolvationEnergyDescriptor |
EnergyBandGap#
| IRI | http://semanticscience.org/resource/CHEMINF_000487 |
| Annotations | |
|---|---|
| prefLabel | EnergyBandGap |
| definition | Energy band gap |
| Formal description | |
| subClassOf | EnergeticDescriptor |
EnthalpyOfVaporizationCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#
| IRI | http://semanticscience.org/resource/CHEMINF_000361 |
| Annotations | |
|---|---|
| prefLabel | EnthalpyOfVaporizationCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| definition | Enthalpy of vaporization that has been calculated by ACD/Labs PhysChem software library version 12.01. |
| Formal description | |
| subClassOf | EnthalpyOfVaporizationDescriptor |
EnthalpyOfVaporizationDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000418 |
| Annotations | |
|---|---|
| prefLabel | EnthalpyOfVaporizationDescriptor |
| definition | A descriptor of the energy taken in by a chemical substance on vaporization at a given temperature and pressure. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Subclasses | EnthalpyOfVaporizationCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
EquilibriumConstant#
| IRI | http://semanticscience.org/resource/CHEMINF_000193 |
| Annotations | |
|---|---|
| prefLabel | EquilibriumConstant |
| definition | Equilibrium constant |
| Formal description | |
| subClassOf | ElectronicDescriptor |
| Subclasses | PKa, AcidDissociationConstant |
EuropeanRegistryOfMaterialsIdentifier#
| IRI | http://semanticscience.org/resource/CHEMINF_000569 |
| Annotations | |
|---|---|
| prefLabel | EuropeanRegistryOfMaterialsIdentifier |
| definition | https://nanocommons.github.io/identifiers/). |
| Formal description | |
| subClassOf | ChemicalDatabaseIdentifier |
EvaporationRateDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000443 |
| Annotations | |
|---|---|
| prefLabel | EvaporationRateDescriptor |
| definition | A physical descriptor of the rate of evaporation of a liquid under standard conditions. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Restrictions |
|
ExactMassCalculatedByPubchemSoftwareLibrary#
| IRI | http://semanticscience.org/resource/CHEMINF_000338 |
| Annotations | |
|---|---|
| prefLabel | ExactMassCalculatedByPubchemSoftwareLibrary |
| definition | Exact mass calculated by pubchem software library |
| Formal description | |
| subClassOf | ExactMassDescriptor |
ExactMassDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000217 |
| Annotations | |
|---|---|
| prefLabel | ExactMassDescriptor |
| definition | an exact mass descriptor corresponds to the mass of the most intense molecule/ion peak in an MS spec, and when calculated denotes the mass of an ion or a molecule containing most likely isotopic composition for a single random molecule. |
| Formal description | |
| subClassOf | MolecularMassDescriptor |
| Subclasses | ExactMassCalculatedByPubchemSoftwareLibrary |
FNSAMinus1#
| IRI | http://semanticscience.org/resource/CHEMINF_000160 |
| Annotations | |
|---|---|
| prefLabel | FNSAMinus1 |
| altLabel | FNSA-1 |
| definition | PNSA-1 / total molecular surface area |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
FNSAMinus2#
| IRI | http://semanticscience.org/resource/CHEMINF_000161 |
| Annotations | |
|---|---|
| prefLabel | FNSAMinus2 |
| altLabel | FNSA-2 |
| definition | PNSA-2 / total molecular surface area |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
FNSAMinus3#
| IRI | http://semanticscience.org/resource/CHEMINF_000162 |
| Annotations | |
|---|---|
| prefLabel | FNSAMinus3 |
| altLabel | FNSA-3 |
| definition | PNSA-3 / total molecular surface area |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
FPSAMinus1#
| IRI | http://semanticscience.org/resource/CHEMINF_000157 |
| Annotations | |
|---|---|
| prefLabel | FPSAMinus1 |
| altLabel | FPSA-1 |
| definition | PPSA-1 / total molecular surface area |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
FPSAMinus2#
| IRI | http://semanticscience.org/resource/CHEMINF_000158 |
| Annotations | |
|---|---|
| prefLabel | FPSAMinus2 |
| altLabel | FPSA-2 |
| definition | PPSA-2 / total molecular surface area |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
FPSAMinus3#
| IRI | http://semanticscience.org/resource/CHEMINF_000159 |
| Annotations | |
|---|---|
| prefLabel | FPSAMinus3 |
| altLabel | FPSA-3 |
| definition | PPSA-3 / total molecular surface area |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
File#
| IRI | http://semanticscience.org/resource/CHEMINF_000057 |
| Annotations | |
|---|---|
| prefLabel | File, MeltMassFlowRate |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Subclasses | MOLfile |
FlashPointCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#
| IRI | http://semanticscience.org/resource/CHEMINF_000360 |
| Annotations | |
|---|---|
| prefLabel | FlashPointCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| definition | Flash point that has been calculated by ACD/Labs PhysChem software library version 12.01. |
| Formal description | |
| subClassOf | FlashPointDescriptor |
FlashPointDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000417 |
| Annotations | |
|---|---|
| prefLabel | FlashPointDescriptor |
| definition | A descriptor of the flash point of a substance at a given pressure. The flash point is the minimum temperature at which a mixture of the substance with air can be ignited, within its explosive range. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Subclasses | FlashPointCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| Restrictions |
|
FormalChargeDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000118 |
| Annotations | |
|---|---|
| prefLabel | FormalChargeDescriptor |
| definition | The formal charge gives the charge assigned to an atom in a molecule, assuming that electrons in a chemical bond are shared equally between atoms, regardless of relative electronegativity. The formal charge of any atom in a molecule can be calculated by the following equation: FC = number of valence electrons of the atom in isolation (atom in ground state) - number of non-bonding electrons on this atom in the molecule - half the total number of electrons shared in covalent bonds with other atoms in the molecule. [source:wikipedia] |
| Formal description | |
| subClassOf | ChargeDescriptor |
| Restrictions | |
FormationEnergyDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000207 |
| Annotations | |
|---|---|
| prefLabel | FormationEnergyDescriptor |
| definition | A formation energy descriptor is an energetic descriptor which gives the value for the energy of formation of a chemical entity. |
| Formal description | |
| subClassOf | EnergeticDescriptor |
| Subclasses | FormationEnthalpyDescriptor, FormationGibbsEnergyDescriptor, FormationEntropyDescriptor |
FormationEnthalpyDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000241 |
| Annotations | |
|---|---|
| prefLabel | FormationEnthalpyDescriptor |
| definition | Molecular entity formation enthaply descriptor captures the enthalpy associated with the formation of the molecular entity in question, relative to the standard state of constituent atoms. This could be measured or calculated in vacuo or in a specific Solvent, at a particular temperature and pressure. Depends on molecular conformation when computed. |
| Formal description | |
| subClassOf | FormationEnergyDescriptor |
| Restrictions |
|
FormationEntropyDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000260 |
| Annotations | |
|---|---|
| prefLabel | FormationEntropyDescriptor |
| definition | Molecular entity formaiton entropy descriptor captures the entropy associated with the formation of the molecular entity in question, relative to the standard state of constituent atoms. This could be measured or calculated in vacuo or in a specific Solvent, at a particular temperature and pressure. Depends on molecular conformation when computed. |
| Formal description | |
| subClassOf | FormationEnergyDescriptor |
| Restrictions |
|
FormationGibbsEnergyDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000239 |
| Annotations | |
|---|---|
| prefLabel | FormationGibbsEnergyDescriptor |
| definition | The formation Gibbs energy descriptor captures the Gibbs energy associated with the formation of a molecular entity, relative to the standard state of constituent atoms. This can be measured, calculated in vacuo, or calculated with respect to a specific solvent, at a particular temperature and pressure. When calculated, the formation Gibbs energy value depends on the molecular conformation. |
| Formal description | |
| subClassOf | FormationEnergyDescriptor |
| Restrictions |
|
FragmentComplexityDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000180 |
| Annotations | |
|---|---|
| prefLabel | FragmentComplexityDescriptor |
| altLabel | FragmentComplexity |
| definition | defined as @cdk.cite{Nilakantan06} |
| Formal description | |
| subClassOf | ComplexityDescriptor |
FreezingPointDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000432 |
| Annotations | |
|---|---|
| prefLabel | FreezingPointDescriptor |
| definition | A descriptor that indicates the temperature at which a chemical substance undergoes a state transition from gas or liquid to solid, under standard conditions. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Restrictions |
|
FunctionalGroupDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000068 |
| Annotations | |
|---|---|
| prefLabel | FunctionalGroupDescriptor |
| definition | A functional group descriptor is a structural descriptor which describes specific groups of atoms within molecules that are responsible for the characteristic chemical reactions of those molecules. |
| Formal description | |
| subClassOf | StructuralDescriptor |
| Restrictions |
|
FusedCycles#
| IRI | http://semanticscience.org/resource/CHEMINF_000110 |
| Annotations | |
|---|---|
| prefLabel | FusedCycles |
| definition | The fused cycles in a molecular structure are those cycles from the cycle basis which share at least one bond. |
| Formal description | |
| subClassOf | StructuralDescriptor |
| Restrictions |
|
GenBankNucleotideIdentifier#
| IRI | http://semanticscience.org/resource/CHEMINF_000304 |
| Annotations | |
|---|---|
| prefLabel | GenBankNucleotideIdentifier |
| definition | GenBank Nucleotide Identifier |
| Formal description | |
| subClassOf | ChemicalDatabaseIdentifier |
GenBankProteinIdentifier#
| IRI | http://semanticscience.org/resource/CHEMINF_000303 |
| Annotations | |
|---|---|
| prefLabel | GenBankProteinIdentifier |
| definition | GenBank Protein Identifier |
| Formal description | |
| subClassOf | ChemicalDatabaseIdentifier |
GenericSMILESDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000149 |
| Annotations | |
|---|---|
| prefLabel | GenericSMILESDescriptor |
| definition | a generic SMILES descriptor is a SMILES descriptor that denotes only the labeled molecular graph (i.e. atoms and bonds, but no chiral or isotopic information). |
| Formal description | |
| subClassOf | SMILESDescriptor |
GeometricDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000093 |
| Annotations | |
|---|---|
| prefLabel | GeometricDescriptor |
| definition | A geometric descriptor is a descriptor that concerns information about size, shape, and relative position. |
| Formal description | |
| subClassOf | ChemicalDescriptor |
| Subclasses | MomentsOfInertia, DimensionalExtentDescriptor, GravitationalIndex, VertexAdjacencyMatrixDescriptor, AtomicConnectivityIndex, RatioOfLengthToBreadthDescriptor, DistanceToAtom, BondOrderDescriptor |
GlutamateCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000277 |
| Annotations | |
|---|---|
| prefLabel | GlutamateCount |
| definition | Glutamate count |
| Formal description | |
| subClassOf | AminoAcidCount |
GlutamineCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000278 |
| Annotations | |
|---|---|
| prefLabel | GlutamineCount |
| definition | Glutamine count |
| Formal description | |
| subClassOf | AminoAcidCount |
GlycineCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000279 |
| Annotations | |
|---|---|
| prefLabel | GlycineCount |
| definition | Glycine count |
| Formal description | |
| subClassOf | AminoAcidCount |
GravitationalIndex#
| IRI | http://semanticscience.org/resource/CHEMINF_001510 |
| Annotations | |
|---|---|
| prefLabel | GravitationalIndex |
| definition | Descriptor characterizing the mass distribution of the molecule. |
| doi | http://dx.doi.org/10.1021/jp953224q |
| Formal description | |
| subClassOf | GeometricDescriptor |
| Subclasses | GravitationalIndex(squareAndCubeRoots) |
GravitationalIndex(squareAndCubeRoots)#
| IRI | http://semanticscience.org/resource/CHEMINF_001511 |
| Annotations | |
|---|---|
| prefLabel | GravitationalIndex(squareAndCubeRoots) |
| definition | Descriptor characterizing the mass distribution of the molecule as the square or cube root of the gravitational index. |
| doi | http://dx.doi.org/10.1021/ci980029a |
| Formal description | |
| subClassOf | GravitationalIndex |
GroupOfAnAtom#
| IRI | http://semanticscience.org/resource/CHEMINF_000516 |
| Annotations | |
|---|---|
| prefLabel | GroupOfAnAtom |
| definition | Descriptor that returns the group in the periodic table of a given atom. |
| Formal description | |
| subClassOf | ConstitutionalDescriptor |
HMDBIdentifier#
| IRI | http://semanticscience.org/resource/CHEMINF_000408 |
| Annotations | |
|---|---|
| prefLabel | HMDBIdentifier |
| definition | Database identifier used by Human Metabolome Database. |
| Formal description | |
| subClassOf | ChemicalDatabaseIdentifier |
HeavyAtomCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000300 |
| Annotations | |
|---|---|
| prefLabel | HeavyAtomCount |
| definition | The number of non-hydrogen atoms |
| Formal description | |
| subClassOf | AtomCount |
| Subclasses | HeavyAtomCountGeneratedByPubchemSoftwareLibrary |
HeavyAtomCountGeneratedByPubchemSoftwareLibrary#
| IRI | http://semanticscience.org/resource/CHEMINF_000373 |
| Annotations | |
|---|---|
| prefLabel | HeavyAtomCountGeneratedByPubchemSoftwareLibrary |
| definition | Heavy atom count generated by pubchem software library |
| Formal description | |
| subClassOf | HeavyAtomCount |
HenrysLawConstant#
| IRI | http://semanticscience.org/resource/CHEMINF_000433 |
| Annotations | |
|---|---|
| prefLabel | HenrysLawConstant |
| definition | Henry's law, formulated by William Henry in 1803, states "At a constant temperature, the amount of a given gas that dissolves in a given type and volume of liquid is directly proportional to the partial pressure of that gas in equilibrium with that liquid." Henry's law can be put into mathematical terms (at constant temperature) as p = kHc where p is the partial pressure of the solute in the gas above the solution, c is the concentration of the solute and kH is a constant with the dimensions of pressure divided by concentration. The constant, known as the Henry's law constant, depends on the solute, the solvent and the temperature. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Restrictions |
|
HighestOccupiedMolecularOrbitalEnergy#
| IRI | http://semanticscience.org/resource/CHEMINF_000291 |
| Annotations | |
|---|---|
| prefLabel | HighestOccupiedMolecularOrbitalEnergy |
| definition | A descriptor that the energy of the highest occupied 'molecular' orbital of the chemical entity. |
| Formal description | |
| subClassOf | ElectronicDescriptor |
| Restrictions |
|
HybridizationDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000095 |
| Annotations | |
|---|---|
| prefLabel | HybridizationDescriptor |
| definition | A hybridization descriptor is a chemical descriptor that is about the hybridization of atomic orbitals in a molecular entity. |
| Formal description | |
| subClassOf | ElectronicDescriptor |
| Subclasses | HybridizationDescriptor(VSEPR) |
| Restrictions | |
HybridizationDescriptor(VSEPR)#
| IRI | http://semanticscience.org/resource/CHEMINF_000296 |
| Annotations | |
|---|---|
| prefLabel | HybridizationDescriptor(VSEPR) |
| definition | Hybridization descriptor (VSEPR) |
| Formal description | |
| subClassOf | HybridizationDescriptor |
HybridizationRatio#
| IRI | http://semanticscience.org/resource/CHEMINF_001542 |
| Annotations | |
|---|---|
| prefLabel | HybridizationRatio |
| definition | Characterizes molecular complexity in terms of carbon hybridization states. |
| Formal description | |
| subClassOf | TopologicalDescriptor |
HydrogenBondAcceptorCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000245 |
| Annotations | |
|---|---|
| prefLabel | HydrogenBondAcceptorCount |
| definition | A descriptor that reflects the integer number of hydrogen bond acceptors in a given molecular entity, as determined by a given method. In highly simplified terms, this is usually the count of all negatively or partially negatively charged heteroatoms (e.g. alcohol oxygen) capable of accepting a hydrogen bond. |
| Formal description | |
| subClassOf | CountDescriptor |
| Subclasses | HydrogenBondAcceptorCountCalculatedByRDKitSoftwareLibraryVersion2015092, HydrogenBondAcceptorCountCalculatedByCactvs, HydrogenBondAcceptorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, HydrogenBondAcceptorCountCalculatedByPipelinePilot |
| Restrictions |
|
HydrogenBondAcceptorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#
| IRI | http://semanticscience.org/resource/CHEMINF_000345 |
| Annotations | |
|---|---|
| prefLabel | HydrogenBondAcceptorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| definition | Hydrogen bond acceptor count that has been calculated by ACD/Labs PhysChem software library version 12.01. |
| Formal description | |
| subClassOf | HydrogenBondAcceptorCount |
HydrogenBondAcceptorCountCalculatedByCactvs#
| IRI | http://semanticscience.org/resource/CHEMINF_000388 |
| Annotations | |
|---|---|
| prefLabel | HydrogenBondAcceptorCountCalculatedByCactvs |
| definition | Hydrogen bond acceptor count calculated by cactvs |
| Formal description | |
| subClassOf | HydrogenBondAcceptorCount |
HydrogenBondAcceptorCountCalculatedByPipelinePilot#
| IRI | http://semanticscience.org/resource/CHEMINF_000309 |
| Annotations | |
|---|---|
| prefLabel | HydrogenBondAcceptorCountCalculatedByPipelinePilot |
| definition | Hydrogen bond acceptor count calculated by pipeline pilot |
| Formal description | |
| subClassOf | HydrogenBondAcceptorCount |
HydrogenBondAcceptorCountCalculatedByRDKitSoftwareLibraryVersion2015092#
| IRI | http://semanticscience.org/resource/CHEMINF_000803 |
| Annotations | |
|---|---|
| prefLabel | HydrogenBondAcceptorCountCalculatedByRDKitSoftwareLibraryVersion2015092 |
| definition | Hydrogen bond acceptor count calculated by RDKit software library version 2015_09_2 |
| Formal description | |
| subClassOf | HydrogenBondAcceptorCount |
HydrogenBondAcceptors(Daylight)#
| IRI | http://semanticscience.org/resource/CHEMINF_001513 |
| Annotations | |
|---|---|
| prefLabel | HydrogenBondAcceptors(Daylight) |
| definition | Descriptor that calculates the number of hydrogen bond acceptors (by Daylight). |
| Formal description | |
| subClassOf | ElectronicDescriptor |
HydrogenBondDonorCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000244 |
| Annotations | |
|---|---|
| prefLabel | HydrogenBondDonorCount |
| definition | A descriptor that reflects the integer number of hydrogen bond donors in a given molecular entity, as determined by a given method. In highly simplified terms, this is usually the count of all negatively or partially negatively charged heteroatoms (e.g. alcohol oxygen) that have covalently attached to them partially positively charged hydrogen atoms that are capable of participating in a hydrogen bond. |
| Formal description | |
| subClassOf | CountDescriptor |
| Subclasses | HydrogenBondDonorCountCalculatedByPipelinePilot, HydrogenBondDonorCountCalculatedByRDKitSoftwareLibraryVersion2015092, HydrogenBondDonorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, HydrogenBondDonorCountCalculatedByCactvs |
| Restrictions |
|
HydrogenBondDonorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#
| IRI | http://semanticscience.org/resource/CHEMINF_000346 |
| Annotations | |
|---|---|
| prefLabel | HydrogenBondDonorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| definition | Hydrogen bond donor count that has been calculated by ACD/Labs PhysChem software library version 12.01. |
| Formal description | |
| subClassOf | HydrogenBondDonorCount |
HydrogenBondDonorCountCalculatedByCactvs#
| IRI | http://semanticscience.org/resource/CHEMINF_000387 |
| Annotations | |
|---|---|
| prefLabel | HydrogenBondDonorCountCalculatedByCactvs |
| definition | Hydrogen bond donor count calculated by cactvs |
| Formal description | |
| subClassOf | HydrogenBondDonorCount |
HydrogenBondDonorCountCalculatedByPipelinePilot#
| IRI | http://semanticscience.org/resource/CHEMINF_000310 |
| Annotations | |
|---|---|
| prefLabel | HydrogenBondDonorCountCalculatedByPipelinePilot |
| definition | Hydrogen bond donor count calculated by pipeline pilot |
| Formal description | |
| subClassOf | HydrogenBondDonorCount |
HydrogenBondDonorCountCalculatedByRDKitSoftwareLibraryVersion2015092#
| IRI | http://semanticscience.org/resource/CHEMINF_000804 |
| Annotations | |
|---|---|
| prefLabel | HydrogenBondDonorCountCalculatedByRDKitSoftwareLibraryVersion2015092 |
| definition | Hydrogen bond donor count calculated by RDKit software library version 2015_09_2 |
| Formal description | |
| subClassOf | HydrogenBondDonorCount |
HydrogenBondDonors(Daylight)#
| IRI | http://semanticscience.org/resource/CHEMINF_001516 |
| Annotations | |
|---|---|
| prefLabel | HydrogenBondDonors(Daylight) |
| definition | Descriptor that calculates the number of hydrogen bond donors (by Daylight). |
| Formal description | |
| subClassOf | ElectronicDescriptor |
IUPACName#
| IRI | http://semanticscience.org/resource/CHEMINF_000107 |
| Annotations | |
|---|---|
| prefLabel | IUPACName |
| definition | An IUPAC name is a systematic name which is formulated according to the rules and recommendations for chemical nomenclature set out by the International Union of Pure and Applied Chemistry (IUPAC). |
| Formal description | |
| subClassOf | SystematicName |
| Subclasses | IUPACNameGeneratedByLexiChem |
IUPACNameGeneratedByLexiChem#
| IRI | http://semanticscience.org/resource/CHEMINF_000382 |
| Annotations | |
|---|---|
| prefLabel | IUPACNameGeneratedByLexiChem |
| definition | IUPAC Name generated by LexiChem |
| Formal description | |
| subClassOf | IUPACName |
IdentifyingDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000061 |
| Annotations | |
|---|---|
| prefLabel | IdentifyingDescriptor |
| definition | An identifying descriptor is a chemical descriptor which provides an identifier for the chemical entity it is about, which in most cases should aim to be unique and easy to use as an unambiguous reference for the chemical entity. |
| Formal description | |
| subClassOf | ChemicalDescriptor |
| Subclasses | ChemicalDatabaseIdentifier, MolecularEntityName, TUCANDescriptor, InChIKey |
InChICalculatedByLibraryVersion1.0.4#
| IRI | http://semanticscience.org/resource/CHEMINF_000396 |
| Annotations | |
|---|---|
| prefLabel | InChICalculatedByLibraryVersion1.0.4 |
| definition | InChI calculated by library version 1.0.4 |
| Formal description | |
| subClassOf | InChIDescriptor |
InChIDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000113 |
| Annotations | |
|---|---|
| prefLabel | InChIDescriptor |
| definition | An InChI descriptor is a structure descriptor which conforms to the InChI format specification. |
| Formal description | |
| subClassOf | StructuralDescriptor |
| Subclasses | InChICalculatedByLibraryVersion1.0.4, InChIWithFixedHLayer |
| Restrictions |
|
InChIKey#
| IRI | http://semanticscience.org/resource/CHEMINF_000059 |
| Annotations | |
|---|---|
| prefLabel | InChIKey |
| Formal description | |
| subClassOf | IdentifyingDescriptor |
| Subclasses | InChIKeyGeneratedBySoftwareVersion1.0.4 |
| Restrictions |
|
InChIKeyGeneratedBySoftwareVersion1.0.4#
| IRI | http://semanticscience.org/resource/CHEMINF_000399 |
| Annotations | |
|---|---|
| prefLabel | InChIKeyGeneratedBySoftwareVersion1.0.4 |
| definition | InChIKey generated by software version 1.0.4 |
| Formal description | |
| subClassOf | InChIKey |
InChIWithFixedHLayer#
| IRI | http://semanticscience.org/resource/CHEMINF_000524 |
| Annotations | |
|---|---|
| prefLabel | InChIWithFixedHLayer |
| definition | An InChI descriptor that is not the standard and that is created with the fixedH layer option. The fixedH layer is appended to the standard InChI and lists the exact position of the tautomeric hydrogen atoms. It is useful when one wants to represent a specific tautomer of a given structure, because if the InChIs for the tautomers were created without the fixedH layer option, the normalization performed by the InChI generation program would result in these InChIs being identical. |
| source | https://doi.org/10.1186%2Fs13321-015-0068-4 |
| Formal description | |
| subClassOf | InChIDescriptor |
IndexOfRefractionCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#
| IRI | http://semanticscience.org/resource/CHEMINF_000352 |
| Annotations | |
|---|---|
| prefLabel | IndexOfRefractionCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| definition | Index of refraction that has been calculated by ACD/Labs PhysChem software library version 12.01. |
| Formal description | |
| subClassOf | RefractiveIndexDescriptor |
InductiveAtomicHardness#
| IRI | http://semanticscience.org/resource/CHEMINF_000297 |
| Annotations | |
|---|---|
| prefLabel | InductiveAtomicHardness |
| definition | Inductive atomic hardness |
| Formal description | |
| subClassOf | ElectronicDescriptor |
InternationalNonMinusproprietaryName#
| IRI | http://semanticscience.org/resource/CHEMINF_000562 |
| Annotations | |
|---|---|
| prefLabel | InternationalNonMinusproprietaryName |
| definition | International Non-proprietary Name |
| Formal description | |
| subClassOf | MolecularEntityName |
IonizationEnergyDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000191 |
| Annotations | |
|---|---|
| prefLabel | IonizationEnergyDescriptor |
| definition | Ionization energy descriptor |
| Formal description | |
| subClassOf | ChargeDelocalizationDescriptor |
IsoleucineCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000281 |
| Annotations | |
|---|---|
| prefLabel | IsoleucineCount |
| definition | Isoleucine count |
| Formal description | |
| subClassOf | AminoAcidCount |
IsomericSMILESDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000032 |
| Annotations | |
|---|---|
| prefLabel | IsomericSMILESDescriptor |
| definition | an isomeric SMILES descriptor is a SMILES descriptor that written with isotopic and chiral specifications. |
| Formal description | |
| subClassOf | SMILESDescriptor |
| Subclasses | AbsoluteSMILESDescriptor, IsomericSMILESGeneratedByOEChem |
IsomericSMILESGeneratedByOEChem#
| IRI | http://semanticscience.org/resource/CHEMINF_000379 |
| Annotations | |
|---|---|
| prefLabel | IsomericSMILESGeneratedByOEChem |
| definition | Isomeric SMILES generated by OEChem |
| Formal description | |
| subClassOf | IsomericSMILESDescriptor |
IsotopeAtomCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000301 |
| Annotations | |
|---|---|
| prefLabel | IsotopeAtomCount |
| definition | The sum of all atoms enriched with respect to a particular atom isotope |
| Formal description | |
| subClassOf | AtomCount |
| Subclasses | IsotopeAtomCountGeneratedByPubchemSoftwareLibrary |
IsotopeAtomCountGeneratedByPubchemSoftwareLibrary#
| IRI | http://semanticscience.org/resource/CHEMINF_000372 |
| Annotations | |
|---|---|
| prefLabel | IsotopeAtomCountGeneratedByPubchemSoftwareLibrary |
| definition | Isotope atom count generated by pubchem software library |
| Formal description | |
| subClassOf | IsotopeAtomCount |
KEGGIdentifier#
| IRI | http://semanticscience.org/resource/CHEMINF_000409 |
| Annotations | |
|---|---|
| prefLabel | KEGGIdentifier |
| definition | Database identifier used by KEGG. |
| Formal description | |
| subClassOf | ChemicalDatabaseIdentifier |
KierAndHallKappaMolecularShapeIndices#
| IRI | http://semanticscience.org/resource/CHEMINF_001543 |
| Annotations | |
|---|---|
| prefLabel | KierAndHallKappaMolecularShapeIndices |
| definition | Descriptor that calculates Kier and Hall kappa molecular shape indices. |
| Formal description | |
| subClassOf | TopologicalDescriptor |
KierHallSMARTS#
| IRI | http://semanticscience.org/resource/CHEMINF_001519 |
| Annotations | |
|---|---|
| prefLabel | KierHallSMARTS |
| definition | Counts the number of occurrences of the E-state fragments. |
| doi | http://dx.doi.org/10.3390/91201004 |
| Formal description | |
| subClassOf | TopologicalDescriptor |
LStereochemicalDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000053 |
| Annotations | |
|---|---|
| prefLabel | LStereochemicalDescriptor |
| definition | L stereochemical descriptor |
| Formal description | |
| subClassOf | DLStereochemicalDescriptor |
LeucineCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000283 |
| Annotations | |
|---|---|
| prefLabel | LeucineCount |
| definition | Leucine count |
| Formal description | |
| subClassOf | AminoAcidCount |
LipidMapsIdentifier#
| IRI | http://semanticscience.org/resource/CHEMINF_000564 |
| Annotations | |
|---|---|
| prefLabel | LipidMapsIdentifier |
| definition | http://www.lipidmaps.org/. |
| Formal description | |
| subClassOf | ChemicalDatabaseIdentifier |
LogDCalculatedAtPH5.5ByACDLabsPhysChemSoftwareLibraryVersion12.01#
| IRI | http://semanticscience.org/resource/CHEMINF_000344 |
| Annotations | |
|---|---|
| prefLabel | LogDCalculatedAtPH5.5ByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| definition | Octanol-water distribution coefficient calculated at pH 5.5 by ACD/Labs PhysChem software library version 12.01. |
| Formal description | |
| subClassOf | LogDDescriptor |
LogDCalculatedAtPH7.4ByACDLabsPhysChemSoftware#
| IRI | http://semanticscience.org/resource/CHEMINF_000323 |
| Annotations | |
|---|---|
| prefLabel | LogDCalculatedAtPH7.4ByACDLabsPhysChemSoftware |
| definition | LogD calculated at pH 7.4 by ACD/Labs PhysChem software |
| Formal description | |
| subClassOf | LogDDescriptor |
LogDDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000322 |
| Annotations | |
|---|---|
| prefLabel | LogDDescriptor |
| definition | LogD descriptor |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Subclasses | LogDCalculatedAtPH5.5ByACDLabsPhysChemSoftwareLibraryVersion12.01, LogDCalculatedAtPH7.4ByACDLabsPhysChemSoftware |
LogPCalculatedByACDLabsPhysChemSoftware#
| IRI | http://semanticscience.org/resource/CHEMINF_000321 |
| Annotations | |
|---|---|
| prefLabel | LogPCalculatedByACDLabsPhysChemSoftware |
| definition | LogP calculated by ACD/Labs PhysChem software |
| Formal description | |
| subClassOf | LogPDescriptor |
LogPDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000251 |
| Annotations | |
|---|---|
| prefLabel | LogPDescriptor |
| definition | The logarithm of octanol-water partition coefficient, which is the ratio of the molecules dissolved in octanol to those dissolved in pure un-ionized water upon mixture equilibration. This can be measured or predicted. The value is dimensionless. May depend on molecular conformation when computed. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Subclasses | ALogPDescriptor, XLogPDescriptor, MLogPDescriptor, LogPCalculatedByACDLabsPhysChemSoftware, LogPDescriptorCalculatedByRDKitSoftwareLibraryVersion2015092 |
| Restrictions |
|
LogPDescriptorCalculatedByRDKitSoftwareLibraryVersion2015092#
| IRI | http://semanticscience.org/resource/CHEMINF_000805 |
| Annotations | |
|---|---|
| prefLabel | LogPDescriptorCalculatedByRDKitSoftwareLibraryVersion2015092 |
| definition | LogP descriptor calculated by RDKit software library version 2015_09_2 |
| Formal description | |
| subClassOf | LogPDescriptor |
LowerExplosiveLimitDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000436 |
| Annotations | |
|---|---|
| prefLabel | LowerExplosiveLimitDescriptor |
| definition | A physical descriptor for the lower explosive limit in air as a percentage by volume at room temperature |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Restrictions |
|
LowestUnoccupiedMolecularOrbitalEnergy#
| IRI | http://semanticscience.org/resource/CHEMINF_000292 |
| Annotations | |
|---|---|
| prefLabel | LowestUnoccupiedMolecularOrbitalEnergy |
| definition | A descriptor that the energy of the lowest unoccupied 'molecular' orbital of the chemical entity. |
| Formal description | |
| subClassOf | ElectronicDescriptor |
| Restrictions |
|
LysineCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000284 |
| Annotations | |
|---|---|
| prefLabel | LysineCount |
| definition | Lysine count |
| Formal description | |
| subClassOf | AminoAcidCount |
MLogPDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000187 |
| Annotations | |
|---|---|
| prefLabel | MLogPDescriptor |
| altLabel | MannholdLogP |
| definition | A LogP descriptor based on a simple equation using the number of carbons and hetero atoms. |
| Formal description | |
| subClassOf | LogPDescriptor |
MOLfile#
| IRI | http://semanticscience.org/resource/CHEMINF_000058 |
| Annotations | |
|---|---|
| prefLabel | MOLfile |
| definition | A MOLfile is a file which contains a MOLfile encoding of a chemical structure representation. It is the concretization of a MOLfile descriptor. |
| Formal description | |
| subClassOf | File |
MOLfileDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000114 |
| Annotations | |
|---|---|
| prefLabel | MOLfileDescriptor |
| definition | A MOLfile descriptor is a structure descriptor which conforms to the MOLfile format specification. |
| Formal description | |
| subClassOf | StructuralDescriptor |
| Restrictions |
|
MassDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000083 |
| Annotations | |
|---|---|
| prefLabel | MassDescriptor |
| definition | Mass descriptor |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Subclasses | MolecularMassDescriptor, AtomicMassDescriptor, MetalElementMassDescriptor |
| Restrictions |
|
MaximalRatioOfLengthToBreadthDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000188 |
| Annotations | |
|---|---|
| prefLabel | MaximalRatioOfLengthToBreadthDescriptor |
| definition | Maximal ratio of length to breadth descriptor |
| Formal description | |
| subClassOf | RatioOfLengthToBreadthDescriptor |
MedchemFriendlyDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000318 |
| Annotations | |
|---|---|
| prefLabel | MedchemFriendlyDescriptor |
| definition | Medchem friendly descriptor |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Subclasses | MedchemFriendlyDescriptorCalculatedByPipelinePilot |
MedchemFriendlyDescriptorCalculatedByPipelinePilot#
| IRI | http://semanticscience.org/resource/CHEMINF_000319 |
| Annotations | |
|---|---|
| prefLabel | MedchemFriendlyDescriptorCalculatedByPipelinePilot |
| definition | Medchem friendly descriptor calculated by pipeline pilot |
| Formal description | |
| subClassOf | MedchemFriendlyDescriptor |
MeltingPointDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000256 |
| Annotations | |
|---|---|
| prefLabel | MeltingPointDescriptor |
| definition | Melting point descriptor, Melting point descriptor specifies the temperature at which a chemical substance undergoes the transition from solid to liquid state under standard conditions. |
| Formal description | |
| subClassOf | MeltingPointTemperature, PhysicalDescriptor |
| Restrictions |
|
MetalAtomCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000448 |
| Annotations | |
|---|---|
| prefLabel | MetalAtomCount |
| definition | Metal atom count |
| Formal description | |
| subClassOf | AtomCount |
MetalElementMassDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000488 |
| Annotations | |
|---|---|
| prefLabel | MetalElementMassDescriptor |
| definition | Metal element mass descriptor |
| Formal description | |
| subClassOf | MassDescriptor |
MethionineCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000285 |
| Annotations | |
|---|---|
| prefLabel | MethionineCount |
| definition | Methionine count |
| Formal description | |
| subClassOf | AminoAcidCount |
MinimalRatioOfLengthToBreadthDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000190 |
| Annotations | |
|---|---|
| prefLabel | MinimalRatioOfLengthToBreadthDescriptor |
| definition | Minimal ratio of length to breadth descriptor |
| Formal description | |
| subClassOf | RatioOfLengthToBreadthDescriptor |
MinimumExplosiveConcentrationDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000437 |
| Annotations | |
|---|---|
| prefLabel | MinimumExplosiveConcentrationDescriptor |
| definition | A physical descriptor for the minimum explosive concentration. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Restrictions |
|
MinusStereochemicalDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000050 |
| Annotations | |
|---|---|
| prefLabel | MinusStereochemicalDescriptor |
| definition | - stereochemical descriptor |
| Formal description | |
| subClassOf | PlusMinusStereochemicalDescriptor |
MolMeDBIdentifier#
| IRI | http://semanticscience.org/resource/CHEMINF_000571 |
| Annotations | |
|---|---|
| prefLabel | MolMeDBIdentifier |
| definition | MolMeDB identifier |
| Formal description | |
| subClassOf | ChemicalDatabaseIdentifier |
MolarRefractivity#
| IRI | http://semanticscience.org/resource/CHEMINF_000001 |
| Annotations | |
|---|---|
| prefLabel | MolarRefractivity |
| definition | Molar refractviity is a measure of the total polarizability of a mole of a substance and is dependent on the temperature, the index of refraction, and the pressure. |
| Formal description | |
| subClassOf | ChargeDelocalizationDescriptor |
| Subclasses | MolarRefractivityCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
MolarRefractivityCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#
| IRI | http://semanticscience.org/resource/CHEMINF_000351 |
| Annotations | |
|---|---|
| prefLabel | MolarRefractivityCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| definition | Molar refractivity that has been calculated by ACD/Labs PhysChem software library version 12.01. |
| Formal description | |
| subClassOf | MolarRefractivity |
MolarVolumeCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#
| IRI | http://semanticscience.org/resource/CHEMINF_000358 |
| Annotations | |
|---|---|
| prefLabel | MolarVolumeCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| definition | Molar volume that has been calculated by ACD/Labs PhysChem software library version 12.01. |
| Formal description | |
| subClassOf | MolarVolumeDescriptor |
MolarVolumeDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000415 |
| Annotations | |
|---|---|
| prefLabel | MolarVolumeDescriptor |
| definition | A descriptor of the volume occupied by one mole of the given substance at a given temperature and pressure. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Subclasses | MolarVolumeCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
MolecularDistanceEdge#
| IRI | http://semanticscience.org/resource/CHEMINF_001520 |
| Annotations | |
|---|---|
| prefLabel | MolecularDistanceEdge |
| definition | Evaluate molecular distance edge descriptors for C, N and O. |
| doi | http://dx.doi.org/10.1021/ci970109z |
| Formal description | |
| subClassOf | TopologicalDescriptor |
MolecularEntity#
| IRI | http://purl.obolibrary.org/obo/CHEBI_23367 |
| Annotations | |
|---|---|
| prefLabel | MolecularEntity |
| definition | Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity., Molecular entity |
| Formal description | |
| subClassOf | MolecularEntity, ChemicalEntity |
| Subclasses | PolyatomicEntity |
MolecularEntityName#
| IRI | http://semanticscience.org/resource/CHEMINF_000043 |
| Annotations | |
|---|---|
| prefLabel | MolecularEntityName |
| definition | An information entity about a molecular entity which serves to name that molecular entity. |
| Formal description | |
| subClassOf | IdentifyingDescriptor |
| Subclasses | ACDLabsIndexName, InternationalNonMinusproprietaryName, PreferredName, SystematicName, DrugTradeName, ChemSpiderUnvalidatedSynonym, PubchemDepositorMinussuppliedMolecularEntityName, TrivialName |
| Restrictions |
|
MolecularFormula#
| IRI | http://semanticscience.org/resource/CHEMINF_000042 |
| Annotations | |
|---|---|
| prefLabel | MolecularFormula |
| definition | A molecular formula is a structure descriptor which identifies each constituent element by its chemical symbol and indicates the number of atoms of each element found in each discrete molecule of that compound. |
| Formal description | |
| subClassOf | ConstitutionalDescriptor |
| Subclasses | MolecularFormulaCalculatedByThePubchemSoftwareLibrary, MolecularFormulaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, MolecularFormulaCalculatedByRDKitSoftwareLibraryVersion2015092 |
| Restrictions |
|
MolecularFormulaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#
| IRI | http://semanticscience.org/resource/CHEMINF_000490 |
| Annotations | |
|---|---|
| prefLabel | MolecularFormulaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| definition | Molecular formula for a chemical structure as calculated by ACD/Labs PhysChem software library version 12.01. |
| Formal description | |
| subClassOf | MolecularFormula |
MolecularFormulaCalculatedByRDKitSoftwareLibraryVersion2015092#
| IRI | http://semanticscience.org/resource/CHEMINF_000806 |
| Annotations | |
|---|---|
| prefLabel | MolecularFormulaCalculatedByRDKitSoftwareLibraryVersion2015092 |
| definition | Molecular formula calculated by RDKit software library version 2015_09_2 |
| Formal description | |
| subClassOf | MolecularFormula |
MolecularFormulaCalculatedByThePubchemSoftwareLibrary#
| IRI | http://semanticscience.org/resource/CHEMINF_000335 |
| Annotations | |
|---|---|
| prefLabel | MolecularFormulaCalculatedByThePubchemSoftwareLibrary |
| definition | Molecular formula calculated by the pubchem software library |
| Formal description | |
| subClassOf | MolecularFormula |
MolecularMassDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000088 |
| Annotations | |
|---|---|
| prefLabel | MolecularMassDescriptor |
| definition | Molecular mass descriptor |
| Formal description | |
| subClassOf | MassDescriptor |
| Subclasses | AverageMolecularWeightDescriptor, MonoisotopicMassDescriptor, ExactMassDescriptor |
| Restrictions |
|
MolecularPolarizability#
| IRI | http://semanticscience.org/resource/CHEMINF_000179 |
| Annotations | |
|---|---|
| prefLabel | MolecularPolarizability |
| altLabel | BPol |
| definition | Sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens) |
| Formal description | |
| subClassOf | ChargeDelocalizationDescriptor |
MolecularQSARDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000104 |
| Annotations | |
|---|---|
| prefLabel | MolecularQSARDescriptor |
| definition | A molecular QSAR descriptor is a OSAR descriptor which gives a quantitative value to some aspect of a molecular entity. |
| Formal description | |
| subClassOf | QSARDescriptor |
| Restrictions |
|
MolecularSpeciesAtPH7.4CalculatedByACDLabsPhysChemSoftware#
| IRI | http://semanticscience.org/resource/CHEMINF_000327 |
| Annotations | |
|---|---|
| prefLabel | MolecularSpeciesAtPH7.4CalculatedByACDLabsPhysChemSoftware |
| definition | Molecular species at pH 7.4 calculated by ACD/Labs PhysChem software |
| Formal description | |
| subClassOf | MolecularSpeciesAtPH7.4Descriptor |
MolecularSpeciesAtPH7.4Descriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000326 |
| Annotations | |
|---|---|
| prefLabel | MolecularSpeciesAtPH7.4Descriptor |
| definition | Molecular species at pH 7.4 descriptor |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Subclasses | MolecularSpeciesAtPH7.4CalculatedByACDLabsPhysChemSoftware |
MolecularWeightCalculatedByPipelinePilot#
| IRI | http://semanticscience.org/resource/CHEMINF_000198 |
| Annotations | |
|---|---|
| prefLabel | MolecularWeightCalculatedByPipelinePilot |
| definition | Molecular weight calculated by pipeline pilot |
| Formal description | |
| subClassOf | AverageMolecularWeightDescriptor |
MolecularWeightCalculatedByThePubchemSoftwareLibrary#
| IRI | http://semanticscience.org/resource/CHEMINF_000334 |
| Annotations | |
|---|---|
| prefLabel | MolecularWeightCalculatedByThePubchemSoftwareLibrary |
| definition | Molecular weight calculated by the pubchem software library |
| Formal description | |
| subClassOf | AverageMolecularWeightDescriptor |
MolecularWeightOfTheCorrespondingFreeBase#
| IRI | http://semanticscience.org/resource/CHEMINF_000350 |
| Annotations | |
|---|---|
| prefLabel | MolecularWeightOfTheCorrespondingFreeBase |
| definition | The molecular weight for the free base chemical structure matching this chemical structure. |
| Formal description | |
| subClassOf | AverageMolecularWeightDescriptor |
MomentsOfInertia#
| IRI | http://semanticscience.org/resource/CHEMINF_001521 |
| Annotations | |
|---|---|
| prefLabel | MomentsOfInertia |
| definition | Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration. |
| Formal description | |
| subClassOf | GeometricDescriptor |
MonoisotopicMassCalculatedByThePubchemSoftwareLibrary#
| IRI | http://semanticscience.org/resource/CHEMINF_000337 |
| Annotations | |
|---|---|
| prefLabel | MonoisotopicMassCalculatedByThePubchemSoftwareLibrary |
| definition | Monoisotopic mass calculated by the pubchem software library |
| Formal description | |
| subClassOf | MonoisotopicMassDescriptor |
MonoisotopicMassDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000218 |
| Annotations | |
|---|---|
| prefLabel | MonoisotopicMassDescriptor |
| definition | The mass of a molecule calculated using the mass of the most abundant isotope of each element. E.g., Carbon has a monoisotopic mass of 12.000 g/mol. |
| Formal description | |
| subClassOf | MolecularMassDescriptor |
| Subclasses | MonoisotopicMassCalculatedByThePubchemSoftwareLibrary, MonoisotopicMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
MonoisotopicMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#
| IRI | http://semanticscience.org/resource/CHEMINF_000485 |
| Annotations | |
|---|---|
| prefLabel | MonoisotopicMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| definition | Monoisotopic molecular weight descriptor calculated by ACD/Labs PhysChem software library version 12.01 |
| Formal description | |
| subClassOf | MonoisotopicMassDescriptor |
MoreauMinusBrotoAutocorrelation(charge)Descriptors#
| IRI | http://semanticscience.org/resource/CHEMINF_001530 |
| Annotations | |
|---|---|
| prefLabel | MoreauMinusBrotoAutocorrelation(charge)Descriptors |
| definition | The Moreau-Broto autocorrelation descriptors using partial charges. |
| Formal description | |
| subClassOf | TopologicalDescriptor |
MoreauMinusBrotoAutocorrelation(mass)Descriptors#
| IRI | http://semanticscience.org/resource/CHEMINF_001531 |
| Annotations | |
|---|---|
| prefLabel | MoreauMinusBrotoAutocorrelation(mass)Descriptors |
| definition | The Moreau-Broto autocorrelation descriptors using atomic weight. |
| Formal description | |
| subClassOf | TopologicalDescriptor |
MoreauMinusBrotoAutocorrelation(polarizability)Descriptors#
| IRI | http://semanticscience.org/resource/CHEMINF_001532 |
| Annotations | |
|---|---|
| prefLabel | MoreauMinusBrotoAutocorrelation(polarizability)Descriptors |
| definition | The Moreau-Broto autocorrelation descriptors using polarizability. |
| Formal description | |
| subClassOf | TopologicalDescriptor |
MostAcidicPKaCalculatedByACDLabsPhysChemSoftwareLibrary#
| IRI | http://semanticscience.org/resource/CHEMINF_000324 |
| Annotations | |
|---|---|
| prefLabel | MostAcidicPKaCalculatedByACDLabsPhysChemSoftwareLibrary |
| definition | Most acidic pKa calculated by ACD/Labs PhysChem software library |
| Formal description | |
| subClassOf | PKa |
MostBasicPKaCalculatedByACDLabsPhysChemSoftwareLibrary#
| IRI | http://semanticscience.org/resource/CHEMINF_000325 |
| Annotations | |
|---|---|
| prefLabel | MostBasicPKaCalculatedByACDLabsPhysChemSoftwareLibrary |
| definition | Most basic pKa calculated by ACD/Labs PhysChem software library |
| Formal description | |
| subClassOf | PKa |
NInChIDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000517 |
| Annotations | |
|---|---|
| prefLabel | NInChIDescriptor |
| definition | An InChI-like descriptor for nanomaterials. |
| Formal description | |
| subClassOf | StructuralDescriptor |
| Restrictions |
|
NationalServiceCenterNumber#
| IRI | http://semanticscience.org/resource/CHEMINF_000565 |
| Annotations | |
|---|---|
| prefLabel | NationalServiceCenterNumber |
| definition | Identifier used by the Cancer Chemotherapy National Service Center. |
| Formal description | |
| subClassOf | ChemicalDatabaseIdentifier |
NeutronCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000078 |
| Annotations | |
|---|---|
| prefLabel | NeutronCount |
| definition | The (integer) number of neutrons in the atoms nucleus. |
| Formal description | |
| subClassOf | CountDescriptor |
| Restrictions | |
NumberOfFreelyRotatingBondsCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#
| IRI | http://semanticscience.org/resource/CHEMINF_000348 |
| Annotations | |
|---|---|
| prefLabel | NumberOfFreelyRotatingBondsCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| definition | Number of freely rotating bonds that has been calculated by ACD/Labs PhysChem software library version 12.01. |
| Formal description | |
| subClassOf | RotatableBondCount |
NumberOfRuleOfFiveViolationsCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#
| IRI | http://semanticscience.org/resource/CHEMINF_000367 |
| Annotations | |
|---|---|
| prefLabel | NumberOfRuleOfFiveViolationsCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| definition | Number of rule of five violations for a chemical structure that has been calculated by ACD/Labs PhysChem software library version 12.01. |
| Formal description | |
| subClassOf | RuleOfFiveViolationsDescriptor |
NumberOfRuleOfFiveViolationsCalculatedByRDKitSoftwareLibraryVersion2015092#
| IRI | http://semanticscience.org/resource/CHEMINF_000802 |
| Annotations | |
|---|---|
| prefLabel | NumberOfRuleOfFiveViolationsCalculatedByRDKitSoftwareLibraryVersion2015092 |
| definition | Number of rule of five violations calculated by RDKit software library version 2015_09_2 |
| Formal description | |
| subClassOf | RuleOfFiveViolationsDescriptor |
NumericChemicalDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000511 |
| Annotations | |
|---|---|
| prefLabel | NumericChemicalDescriptor |
| definition | Numeric chemical descriptor |
| Formal description | |
| subClassOf | ChemicalDescriptor |
OdorDetectionThresholdDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000441 |
| Annotations | |
|---|---|
| prefLabel | OdorDetectionThresholdDescriptor |
| definition | A physical descriptor for the lowest concentration of an odorant chemical entity that is perceivable by the human sense of smell. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Restrictions |
|
OrganicCarbonAdsorptionCoefficientAtPH5.5CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#
| IRI | http://semanticscience.org/resource/CHEMINF_000363 |
| Annotations | |
|---|---|
| prefLabel | OrganicCarbonAdsorptionCoefficientAtPH5.5CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| definition | Organic carbon adsorption coefficient at pH 5.5 that has been calculated by ACD/Labs PhysChem software library version 12.01. |
| Formal description | |
| subClassOf | OrganicCarbonAdsorptionDescriptor |
OrganicCarbonAdsorptionCoefficientAtPH7.4CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#
| IRI | http://semanticscience.org/resource/CHEMINF_000364 |
| Annotations | |
|---|---|
| prefLabel | OrganicCarbonAdsorptionCoefficientAtPH7.4CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| definition | Organic carbon adsorption coefficient at pH 7.4 that has been calculated by ACD/Labs PhysChem software library version 12.01. |
| Formal description | |
| subClassOf | OrganicCarbonAdsorptionDescriptor |
OrganicCarbonAdsorptionDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000413 |
| Annotations | |
|---|---|
| prefLabel | OrganicCarbonAdsorptionDescriptor |
| definition | A descriptor of the ratio of the amount of a given chemical substance adsorbed per unit weight of organic carbon in soil or sediment to the concentration of the chemical substance in solution at equilibrium. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Subclasses | OrganicCarbonAdsorptionCoefficientAtPH5.5CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, OrganicCarbonAdsorptionCoefficientAtPH7.4CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
OxidationState#
| IRI | http://semanticscience.org/resource/CHEMINF_001101 |
| Annotations | |
|---|---|
| prefLabel | OxidationState |
| definition | https://doi.org/10.1351/goldbook.O04365] |
| source | https://doi.org/10.1351/goldbook.O04365 |
| Formal description | |
| subClassOf | ElectronicDescriptor, AtomicDescriptor |
| Restrictions | |
OxygenAtomCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000449 |
| Annotations | |
|---|---|
| prefLabel | OxygenAtomCount |
| definition | Oxygen atom count |
| Formal description | |
| subClassOf | AtomCount |
PDBLigandIdentifier#
| IRI | http://semanticscience.org/resource/CHEMINF_000572 |
| Annotations | |
|---|---|
| prefLabel | PDBLigandIdentifier |
| definition | PDB ligand identifier |
| Formal description | |
| subClassOf | ChemicalDatabaseIdentifier |
PDBStructureIdentifier#
| IRI | http://semanticscience.org/resource/CHEMINF_000573 |
| Annotations | |
|---|---|
| prefLabel | PDBStructureIdentifier |
| definition | PDB structure identifier |
| Formal description | |
| subClassOf | ChemicalDatabaseIdentifier |
PHDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000442 |
| Annotations | |
|---|---|
| prefLabel | PHDescriptor |
| definition | A physical descriptor which gives a measure of the acidity or basicity of an aqueous solution, defined as the decimal logarithm of the reciprocal of the hydrogen ion activity in a solution. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Restrictions |
|
PKa#
| IRI | http://semanticscience.org/resource/CHEMINF_000195 |
| Annotations | |
|---|---|
| prefLabel | PKa |
| altLabel | pKa |
| definition | the logarithmic measure of the acid dissociation constant (Ka) |
| Formal description | |
| subClassOf | EquilibriumConstant |
| Subclasses | MostBasicPKaCalculatedByACDLabsPhysChemSoftwareLibrary, MostAcidicPKaCalculatedByACDLabsPhysChemSoftwareLibrary |
PNSAMinus2#
| IRI | http://semanticscience.org/resource/CHEMINF_000015 |
| Annotations | |
|---|---|
| prefLabel | PNSAMinus2 |
| altLabel | PNSA-2 |
| definition | partial negative surface area * total negative charge on the molecule |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
PPSAMinus2#
| IRI | http://semanticscience.org/resource/CHEMINF_000004 |
| Annotations | |
|---|---|
| prefLabel | PPSAMinus2 |
| altLabel | PPSA-2 |
| definition | partial positive surface area * total positive charge on the molecule |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
PartialChargeDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000119 |
| Annotations | |
|---|---|
| prefLabel | PartialChargeDescriptor |
| definition | A partial charge descriptor gives the charge with an absolute value of less than one elementary charge unit (that is, smaller than the charge of the electron). [source:wikipedia] |
| Formal description | |
| subClassOf | ChargeDescriptor |
| Restrictions | |
PartialNegativeSurfaceArea#
| IRI | http://semanticscience.org/resource/CHEMINF_000011 |
| Annotations | |
|---|---|
| prefLabel | PartialNegativeSurfaceArea |
| altLabel | PNSA-1 |
| definition | sum of surface area on negative parts of molecule |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
PartialPiCharge#
| IRI | http://semanticscience.org/resource/CHEMINF_001544 |
| Annotations | |
|---|---|
| prefLabel | PartialPiCharge |
| definition | Descriptor that calculates pi partial charges in pi-bonded systems of an heavy atom based on based on Gasteiger H.Saller (PEPE). |
| doi | http://dx.doi.org/10.1002/ange.19850970818 |
| Formal description | |
| subClassOf | ElectronicDescriptor |
PartialPositiveSurfaceArea#
| IRI | http://semanticscience.org/resource/CHEMINF_000003 |
| Annotations | |
|---|---|
| prefLabel | PartialPositiveSurfaceArea |
| altLabel | PPSA-1 |
| definition | sum of surface area on positive parts of molecule |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
PartialSigmaCharge#
| IRI | http://semanticscience.org/resource/CHEMINF_001545 |
| Annotations | |
|---|---|
| prefLabel | PartialSigmaCharge |
| definition | Descriptor that calculates sigma partial charges in sigma-bonded systems (PEOE) of an heavy atom based on Gasteiger Marsili. |
| doi | http://dx.doi.org/10.1016/0040-4020(80)80168-2 |
| Formal description | |
| subClassOf | ElectronicDescriptor |
PartialTotalCharge(MMFF94)#
| IRI | http://semanticscience.org/resource/CHEMINF_001522 |
| Annotations | |
|---|---|
| prefLabel | PartialTotalCharge(MMFF94) |
| definition | Descriptor that calculates total partial charges of an heavy atom. |
| Formal description | |
| subClassOf | ElectronicDescriptor |
PartitionCoefficient#
| IRI | http://semanticscience.org/resource/CHEMINF_000496 |
| Annotations | |
|---|---|
| prefLabel | PartitionCoefficient |
| definition | Partition coefficient |
| Formal description | |
| subClassOf | PhysicalDescriptor |
PeriodOfAnAtom#
| IRI | http://semanticscience.org/resource/CHEMINF_001523 |
| Annotations | |
|---|---|
| prefLabel | PeriodOfAnAtom |
| definition | Descriptor that returns the period in the periodic table of an atom belonging to an atom container. |
| Formal description | |
| subClassOf | ConstitutionalDescriptor |
PetitjeanGeometricShapeIndex#
| IRI | http://semanticscience.org/resource/CHEMINF_000183 |
| Annotations | |
|---|---|
| prefLabel | PetitjeanGeometricShapeIndex |
| definition | A measure of the anisotropy in a molecule (as per Bath et al) |
| Formal description | |
| subClassOf | PetitjeanShapeIndex |
PetitjeanNumber#
| IRI | http://semanticscience.org/resource/CHEMINF_000184 |
| Annotations | |
|---|---|
| prefLabel | PetitjeanNumber |
| altLabel | petitjeanNumber |
| definition | the eccentricity of a vertex corresponds to the distance from that vertex to the most remote vertex in the graph. The distance is obtained from the distance matrix as the count of edges between the two vertices. If r i is the largest matrix entry in row i of the distance matrix D, then the radius is defined as the smallest of the r i . The graph diameter D is defined as the largest vertex eccentricity in the graph. Petitjean Number is the value of ( diameter - radius ) diameter . |
| Formal description | |
| subClassOf | TopologicalDescriptor |
PetitjeanShapeIndex#
| IRI | http://semanticscience.org/resource/CHEMINF_000185 |
| Annotations | |
|---|---|
| prefLabel | PetitjeanShapeIndex |
| altLabel | petitjeanShapeIndex |
| definition | A measure of the anisotropy in a molecule |
| Formal description | |
| subClassOf | TopologicalDescriptor |
| Subclasses | PetitjeanGeometricShapeIndex, PetitjeanTopologicalShapeIndex |
PetitjeanTopologicalShapeIndex#
| IRI | http://semanticscience.org/resource/CHEMINF_000182 |
| Annotations | |
|---|---|
| prefLabel | PetitjeanTopologicalShapeIndex |
| definition | A measure of the anisotropy in a molecule (as per Petitjean et al) |
| Formal description | |
| subClassOf | PetitjeanShapeIndex |
PhenylalanineCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000276 |
| Annotations | |
|---|---|
| prefLabel | PhenylalanineCount |
| definition | Phenylalanine count |
| Formal description | |
| subClassOf | AminoAcidCount |
PhysicalDescriptor#
PiElectronegativity#
| IRI | http://semanticscience.org/resource/CHEMINF_001546 |
| Annotations | |
|---|---|
| prefLabel | PiElectronegativity |
| definition | Descriptor that returns the pi electronegativity for a given atom. |
| Formal description | |
| subClassOf | ElectronicDescriptor |
PiMinuscontactOfTwoAtoms#
| IRI | http://semanticscience.org/resource/CHEMINF_001524 |
| Annotations | |
|---|---|
| prefLabel | PiMinuscontactOfTwoAtoms |
| definition | Descriptor that check if two atoms have pi-contact (this is true when there is one and the same conjugated pi-system which contains both atoms, or directly linked neighboors of the atoms). |
| Formal description | |
| subClassOf | ConstitutionalDescriptor |
PiMinussystemSize#
| IRI | http://semanticscience.org/resource/CHEMINF_000223 |
| Annotations | |
|---|---|
| prefLabel | PiMinussystemSize |
| altLabel | LargestPiSystem |
| definition | The integer number of atoms in a pi-orbital system. |
| Formal description | |
| subClassOf | CountDescriptor |
| Restrictions |
|
PlusMinusStereochemicalDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000048 |
| Annotations | |
|---|---|
| prefLabel | PlusMinusStereochemicalDescriptor |
| definition | +/- stereochemical descriptor |
| Formal description | |
| subClassOf | RelativeConfigurationStereochemicalDescriptor |
| Subclasses | MinusStereochemicalDescriptor, PlusStereochemicalDescriptor |
| Restrictions | |
PlusStereochemicalDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000049 |
| Annotations | |
|---|---|
| prefLabel | PlusStereochemicalDescriptor |
| definition | + stereochemical descriptor |
| Formal description | |
| subClassOf | PlusMinusStereochemicalDescriptor |
PolarSurfaceAreaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#
| IRI | http://semanticscience.org/resource/CHEMINF_000349 |
| Annotations | |
|---|---|
| prefLabel | PolarSurfaceAreaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| definition | Polar surface area that has been calculated by ACD/Labs PhysChem software library version 12.01. |
| Formal description | |
| subClassOf | PolarSurfaceAreaDescriptor |
PolarSurfaceAreaDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000307 |
| Annotations | |
|---|---|
| prefLabel | PolarSurfaceAreaDescriptor |
| definition | Polar surface area descriptor |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
| Subclasses | PolarSurfaceAreaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, PolarSurfaceAreaDescriptorCalculatedByPipelinePilot, TotalPolarSurfaceAreaCalculatedByRDKitSoftwareLibraryVersion2015092 |
PolarSurfaceAreaDescriptorCalculatedByPipelinePilot#
| IRI | http://semanticscience.org/resource/CHEMINF_000308 |
| Annotations | |
|---|---|
| prefLabel | PolarSurfaceAreaDescriptorCalculatedByPipelinePilot |
| definition | Polar surface area descriptor calculated by Pipeline Pilot |
| Formal description | |
| subClassOf | PolarSurfaceAreaDescriptor |
PolyatomicEntity#
| IRI | http://purl.obolibrary.org/obo/CHEBI_36357 |
| Annotations | |
|---|---|
| prefLabel | PolyatomicEntity |
| definition | Any molecular entity consisting of more than one atom., Polyatomic entity |
| Formal description | |
| subClassOf | PolyAtomicEntity, MolecularEntity |
PositionalDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000041 |
| Annotations | |
|---|---|
| prefLabel | PositionalDescriptor |
| definition | A positional descriptor is a chemical descriptor which describes some aspect of the position, or location of a chemical entity, or of the relative parts of a chemical entity with respct to one another. |
| Formal description | |
| subClassOf | ChemicalDescriptor |
| Subclasses | AtomicOrder |
PreferredName#
| IRI | http://semanticscience.org/resource/CHEMINF_000044 |
| Annotations | |
|---|---|
| prefLabel | PreferredName |
| definition | A preferred name is a molecular entity name which is preferred, or recommended, for usage in textual annotations referring to that molecular entity. |
| Formal description | |
| subClassOf | MolecularEntityName |
| Subclasses | ChemSpiderValidatedSynonym, ChEBIName |
ProlineCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000282 |
| Annotations | |
|---|---|
| prefLabel | ProlineCount |
| definition | Proline count |
| Formal description | |
| subClassOf | AminoAcidCount |
ProtonBelongingToAPiMinussystem#
| IRI | http://semanticscience.org/resource/CHEMINF_001518 |
| Annotations | |
|---|---|
| prefLabel | ProtonBelongingToAPiMinussystem |
| definition | Descriptor returns true if the protons is directly bonded to a pi system. |
| Formal description | |
| subClassOf | ConstitutionalDescriptor |
ProtonBelongingToAnAromaticSystem#
| IRI | http://semanticscience.org/resource/CHEMINF_001517 |
| Annotations | |
|---|---|
| prefLabel | ProtonBelongingToAnAromaticSystem |
| definition | Descriptor returns 1 if the protons is directly bonded to an aromatic system, it returns 2 if the distance between aromatic system and proton is 2 bonds, and it return 0 for other positions. |
| Formal description | |
| subClassOf | ConstitutionalDescriptor |
ProtonCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000079 |
| Annotations | |
|---|---|
| prefLabel | ProtonCount |
| definition | The (integer) number of protons in the atoms nucleus. |
| Formal description | |
| subClassOf | CountDescriptor |
| Restrictions | |
ProtonTotalPartialCharge#
| IRI | http://semanticscience.org/resource/CHEMINF_001525 |
| Annotations | |
|---|---|
| prefLabel | ProtonTotalPartialCharge |
| definition | Descriptor that calculates partial charges of an heavy atom and its protons based on Gasteiger Marsili (PEOE). |
| Formal description | |
| subClassOf | ElectronicDescriptor |
PubChemCompoundIdentifier(CID)#
| IRI | http://semanticscience.org/resource/CHEMINF_000140 |
| Annotations | |
|---|---|
| prefLabel | PubChemCompoundIdentifier(CID) |
| definition | PubChem compound identifier (CID) |
| Formal description | |
| subClassOf | PubChemIdentifier |
| Subclasses | PubChemConformerIdentifier |
PubChemConformerIdentifier#
| IRI | http://semanticscience.org/resource/CHEMINF_000234 |
| Annotations | |
|---|---|
| prefLabel | PubChemConformerIdentifier |
| definition | PubChem conformer identifier |
| Formal description | |
| subClassOf | PubChemCompoundIdentifier(CID) |
PubChemIdentifier#
| IRI | http://semanticscience.org/resource/CHEMINF_000302 |
| Annotations | |
|---|---|
| prefLabel | PubChemIdentifier |
| definition | PubChem Identifier |
| Formal description | |
| subClassOf | ChemicalDatabaseIdentifier |
| Subclasses | PubChemCompoundIdentifier(CID), PubChemSubstanceIdentifier(SID) |
PubChemSubstanceIdentifier(SID)#
| IRI | http://semanticscience.org/resource/CHEMINF_000141 |
| Annotations | |
|---|---|
| prefLabel | PubChemSubstanceIdentifier(SID) |
| definition | PubChem substance identifier (SID) |
| Formal description | |
| subClassOf | PubChemIdentifier |
PubchemDepositorMinussuppliedMolecularEntityName#
| IRI | http://semanticscience.org/resource/CHEMINF_000339 |
| Annotations | |
|---|---|
| prefLabel | PubchemDepositorMinussuppliedMolecularEntityName |
| definition | Pubchem depositor-supplied molecular entity name |
| Formal description | |
| subClassOf | MolecularEntityName |
QSARDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000064 |
| Annotations | |
|---|---|
| prefLabel | QSARDescriptor |
| definition | A Quantitative Structure Activity Relationship (QSAR) descriptor is a chemical descriptor which gives a numeric, quantitative value which is believed to be associated with some aspect of the chemical or biological activity of the chemical entity. |
| Formal description | |
| subClassOf | ChemicalDescriptor |
| Subclasses | MolecularQSARDescriptor, AtomicQSARDescriptor |
RDFProtonDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_001526 |
| Annotations | |
|---|---|
| prefLabel | RDFProtonDescriptor |
| definition | Calculation of RDF proton descriptor. |
| doi | http://dx.doi.org/10.1021/ac010737m |
| Formal description | |
| subClassOf | TopologicalDescriptor |
RHSA#
| IRI | http://semanticscience.org/resource/CHEMINF_000175 |
| Annotations | |
|---|---|
| prefLabel | RHSA |
| definition | THSA / total molecular surface area |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
RPSA#
| IRI | http://semanticscience.org/resource/CHEMINF_000176 |
| Annotations | |
|---|---|
| prefLabel | RPSA |
| definition | TPSA / total molecular surface area |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
RSStereochemicalDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000005 |
| Annotations | |
|---|---|
| prefLabel | RSStereochemicalDescriptor |
| definition | RS stereochemical descriptor |
| Formal description | |
| subClassOf | AbsoluteConfigurationStereochemicalDescriptor |
| Subclasses | SStereochemicalDescriptor, RStereochemicalDescriptor |
RStereochemicalDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000006 |
| Annotations | |
|---|---|
| prefLabel | RStereochemicalDescriptor |
| definition | R stereochemical descriptor |
| Formal description | |
| subClassOf | RSStereochemicalDescriptor |
RTECSIdentifier#
| IRI | http://semanticscience.org/resource/CHEMINF_000566 |
| Annotations | |
|---|---|
| prefLabel | RTECSIdentifier |
| definition | http://www.cdc.gov/niosh/rtecs/). |
| Formal description | |
| subClassOf | ChemicalDatabaseIdentifier |
RatioOfLengthToBreadthDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000189 |
| Annotations | |
|---|---|
| prefLabel | RatioOfLengthToBreadthDescriptor |
| definition | Ratio of length to breadth descriptor |
| Formal description | |
| subClassOf | GeometricDescriptor |
| Subclasses | MaximalRatioOfLengthToBreadthDescriptor, MinimalRatioOfLengthToBreadthDescriptor |
ReactomeIdentifier#
| IRI | http://semanticscience.org/resource/CHEMINF_000411 |
| Annotations | |
|---|---|
| prefLabel | ReactomeIdentifier |
| definition | Database identifier used by Reactome. |
| Formal description | |
| subClassOf | ChemicalDatabaseIdentifier |
RefractiveIndexDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000253 |
| Annotations | |
|---|---|
| prefLabel | RefractiveIndexDescriptor |
| definition | http://goldbook.iupac.org/R05240.html] |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Subclasses | IndexOfRefractionCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| Restrictions |
|
RelativeConfigurationStereochemicalDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000520 |
| Annotations | |
|---|---|
| prefLabel | RelativeConfigurationStereochemicalDescriptor |
| definition | The configuration of any stereogenic (asymmetric) centre with respect to any other stereogenic centre contained within the same molecular entity. Unlike absolute configuration, relative configuration is reflection-invariant. Relative configuration, distinguishing diastereoisomers, may be denoted by the configurational descriptors R*, R* (or l) and R*, S* (or u) meaning, respectively, that the two centres have identical or opposite configurations. For molecules with more than two asymmetric centres the prefix rel- may be used in front of the name of one enantiomer where R and S have been used. If any centres have known absolute configuration then only R* and S* can be used for the relative configuration. |
| source | https://doi.org/10.1351/goldbook.R05260 |
| Formal description | |
| subClassOf | StereochemicalDescriptor |
| Subclasses | CisMinustransStereochemicalDescriptor, DLStereochemicalDescriptor, PlusMinusStereochemicalDescriptor |
RelativeDensityDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000439 |
| Annotations | |
|---|---|
| prefLabel | RelativeDensityDescriptor |
| definition | A descriptor of the relative density of gases referenced to air as 1, which indicates how many times a gas is heavier than air at the same temperature. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Restrictions |
|
RelativeNegativeCharge#
| IRI | http://semanticscience.org/resource/CHEMINF_000170 |
| Annotations | |
|---|---|
| prefLabel | RelativeNegativeCharge |
| altLabel | RNCG |
| definition | most negative charge / total negative charge |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
RelativeNegativeChargeSurfaceArea#
| IRI | http://semanticscience.org/resource/CHEMINF_000172 |
| Annotations | |
|---|---|
| prefLabel | RelativeNegativeChargeSurfaceArea |
| altLabel | RNCS |
| definition | most negative surface area * RNCG |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
RelativePermittivityDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000261 |
| Annotations | |
|---|---|
| prefLabel | RelativePermittivityDescriptor |
| definition | http://goldbook.iupac.org/R05273.html |
| Formal description | |
| subClassOf | ElectronicDescriptor |
| Restrictions |
|
RelativePositiveCharge#
| IRI | http://semanticscience.org/resource/CHEMINF_000169 |
| Annotations | |
|---|---|
| prefLabel | RelativePositiveCharge |
| altLabel | RPCG |
| definition | most positive charge / total positive charge |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
RelativePositiveChargeSurfaceArea#
| IRI | http://semanticscience.org/resource/CHEMINF_000171 |
| Annotations | |
|---|---|
| prefLabel | RelativePositiveChargeSurfaceArea |
| altLabel | RPCS |
| definition | most positive surface area * RPCG |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
RotatableBondCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000254 |
| Annotations | |
|---|---|
| prefLabel | RotatableBondCount |
| altLabel | RotatableBondsCount |
| definition | a bond count that denotes the integer number of rotors in the molecule, generally single bonds torsion around which produces non-identical geometric molecular configurations. |
| Formal description | |
| subClassOf | BondCount |
| Subclasses | NumberOfFreelyRotatingBondsCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, RotatableBondCountCalculatedByPipelinePilot, RotatableBondCountCalculatedByCactvs |
| Restrictions |
|
RotatableBondCountCalculatedByCactvs#
| IRI | http://semanticscience.org/resource/CHEMINF_000389 |
| Annotations | |
|---|---|
| prefLabel | RotatableBondCountCalculatedByCactvs |
| definition | Rotatable bond count calculated by cactvs |
| Formal description | |
| subClassOf | RotatableBondCount |
RotatableBondCountCalculatedByPipelinePilot#
| IRI | http://semanticscience.org/resource/CHEMINF_000311 |
| Annotations | |
|---|---|
| prefLabel | RotatableBondCountCalculatedByPipelinePilot |
| definition | Rotatable bond count calculated by pipeline pilot |
| Formal description | |
| subClassOf | RotatableBondCount |
RuleOfFiveViolationsCalculatedByPipelinePilot#
| IRI | http://semanticscience.org/resource/CHEMINF_000314 |
| Annotations | |
|---|---|
| prefLabel | RuleOfFiveViolationsCalculatedByPipelinePilot |
| definition | Rule of five violations calculated by pipeline pilot |
| Formal description | |
| subClassOf | RuleOfFiveViolationsDescriptor |
RuleOfFiveViolationsDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000312 |
| Annotations | |
|---|---|
| prefLabel | RuleOfFiveViolationsDescriptor |
| definition | Rule of five violations descriptor |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Subclasses | NumberOfRuleOfFiveViolationsCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, RuleOfFiveViolationsCalculatedByPipelinePilot, NumberOfRuleOfFiveViolationsCalculatedByRDKitSoftwareLibraryVersion2015092 |
RuleOfThreePassesCalculatedByPipelinePilot#
| IRI | http://semanticscience.org/resource/CHEMINF_000317 |
| Annotations | |
|---|---|
| prefLabel | RuleOfThreePassesCalculatedByPipelinePilot |
| definition | Rule of three passes calculated by pipeline pilot |
| Formal description | |
| subClassOf | RuleOfThreePassesDescriptor |
RuleOfThreePassesDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000315 |
| Annotations | |
|---|---|
| prefLabel | RuleOfThreePassesDescriptor |
| definition | Rule of three passes descriptor |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Subclasses | RuleOfThreePassesCalculatedByPipelinePilot |
SMARTSDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000019 |
| Annotations | |
|---|---|
| prefLabel | SMARTSDescriptor |
| definition | A SMARTS descriptor is a molecular structure descriptor that conforms to the SMARTS specification. |
| Formal description | |
| subClassOf | StructuralDescriptor |
| Restrictions |
|
SMILESDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000018 |
| Annotations | |
|---|---|
| prefLabel | SMILESDescriptor |
| definition | A SMILES descriptor is a structure descriptor that denotes a molecular structure as a graph. |
| Formal description | |
| subClassOf | StructuralDescriptor |
| Subclasses | IsomericSMILESDescriptor, CanonicalSMILESDescriptor, GenericSMILESDescriptor, ConnectivitySMILESDescriptor |
| Restrictions |
|
SStereochemicalDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000034 |
| Annotations | |
|---|---|
| prefLabel | SStereochemicalDescriptor |
| definition | S stereochemical descriptor |
| Formal description | |
| subClassOf | RSStereochemicalDescriptor |
SerineCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000286 |
| Annotations | |
|---|---|
| prefLabel | SerineCount |
| definition | Serine count |
| Formal description | |
| subClassOf | AminoAcidCount |
SizeOfLargestAliphaticChain#
| IRI | http://semanticscience.org/resource/CHEMINF_000240 |
| Annotations | |
|---|---|
| prefLabel | SizeOfLargestAliphaticChain |
| definition | The largest aliphatic chain size descriptor is a count descriptor that gives the integer length (number of atoms) in the largest unbranched chain of atoms that does not contain aromatic atoms, within a given molecular entity. |
| Formal description | |
| subClassOf | SizeOfLargestChain |
| Restrictions |
|
SizeOfLargestChain#
| IRI | http://semanticscience.org/resource/CHEMINF_000246 |
| Annotations | |
|---|---|
| prefLabel | SizeOfLargestChain |
| definition | The largest chain size descriptor is a count descriptor that gives the integer length (number of atoms) in the largest chain in a molecular entity. |
| Formal description | |
| subClassOf | CountDescriptor |
| Subclasses | SizeOfLargestAliphaticChain |
| Restrictions |
|
SoilHalfMinuslifeDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000445 |
| Annotations | |
|---|---|
| prefLabel | SoilHalfMinuslifeDescriptor |
| definition | A physical descriptor for the time it takes for half of a portion of substance of a given type to decompose in soil under standard conditions. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Restrictions |
|
SolvationEnergyDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000208 |
| Annotations | |
|---|---|
| prefLabel | SolvationEnergyDescriptor |
| definition | A solvation energy descriptor is a chemical descriptor which gives the value for the energy of dissolving a particular chemical entity in a solvent. |
| Formal description | |
| subClassOf | EnergeticDescriptor |
| Subclasses | SolvationEntropyDescriptor, SolvationEnthalpyDescriptor, SolvationGibbsEnergyDescriptor |
SolvationEnthalpyDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000250 |
| Annotations | |
|---|---|
| prefLabel | SolvationEnthalpyDescriptor |
| definition | The molecular entity solvation enthalpy descriptor reflects the enthalpy associated with the solvation of the molecular entity in question. This could be measured or calculated in vacuo or in a specific solvent, at a particular temperature and pressure. Depends on molecular conformation when computed. |
| Formal description | |
| subClassOf | SolvationEnergyDescriptor |
| Restrictions |
|
SolvationEntropyDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000249 |
| Annotations | |
|---|---|
| prefLabel | SolvationEntropyDescriptor |
| definition | The molecular entity solvation entropy descriptor reflects the entropy associated with the solvation of the molecular entity in question. This could be measured or calculated in vacuo or in a specific solvent, at a particular temperature and pressure. Depends on molecular conformation when computed. |
| Formal description | |
| subClassOf | SolvationEnergyDescriptor |
| Restrictions |
|
SolvationGibbsEnergyDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000225 |
| Annotations | |
|---|---|
| prefLabel | SolvationGibbsEnergyDescriptor |
| definition | The molecular entity solvation Gibbs energy descriptor reflects the Gibbs energy associated with the solvation of the molecular entity in question. This could be measured or calculated in vacuo or in a specific solvent, at a particular temperature and pressure. Depends on molecular conformation when computed. |
| Formal description | |
| subClassOf | SolvationEnergyDescriptor |
| Restrictions |
|
SpecificGravityDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000438 |
| Annotations | |
|---|---|
| prefLabel | SpecificGravityDescriptor |
| definition | A physical descriptor of the ratio of the density of chemical substance to the density of a reference substance. The reference substance is usually water for liquids or air for gases. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Restrictions |
|
StereocenterCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000203 |
| Annotations | |
|---|---|
| prefLabel | StereocenterCount |
| definition | Stereocenter count |
| Formal description | |
| subClassOf | CountDescriptor |
| Subclasses | AtomStereocenterCount, BondStereocenterCount |
StereochemicalDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000027 |
| Annotations | |
|---|---|
| prefLabel | StereochemicalDescriptor |
| definition | A stereochemical descriptor is a chemical descriptor which describes some aspect of the three dimensional structure of a chemical entity. |
| Formal description | |
| subClassOf | ChemicalDescriptor |
| Subclasses | AbsoluteConfigurationStereochemicalDescriptor, RelativeConfigurationStereochemicalDescriptor |
StructuralAlertCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000430 |
| Annotations | |
|---|---|
| prefLabel | StructuralAlertCount |
| definition | Structural alert count |
| Formal description | |
| subClassOf | CountDescriptor |
StructuralDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000085 |
| Annotations | |
|---|---|
| prefLabel | StructuralDescriptor |
| definition | A structural descriptor is a chemical descriptor which is about some aspect of the molecular structure (composition) of a chemical entity. |
| Formal description | |
| subClassOf | ChemicalDescriptor |
| Subclasses | MOLfileDescriptor, ComplexityDescriptor, SMILESDescriptor, CollectionOf3DCoordinates, SMARTSDescriptor, InChIDescriptor, FusedCycles, FunctionalGroupDescriptor, NInChIDescriptor, ChemicalConnectivityTable, TUCANDescriptor, CycleBasis, ChemicalGraph |
StructureComplexityCalculatedByCactvs#
| IRI | http://semanticscience.org/resource/CHEMINF_000390 |
| Annotations | |
|---|---|
| prefLabel | StructureComplexityCalculatedByCactvs |
| definition | Structure complexity calculated by cactvs |
| Formal description | |
| subClassOf | ComplexityDescriptor |
SurfaceAreaDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000229 |
| Annotations | |
|---|---|
| prefLabel | SurfaceAreaDescriptor |
| definition | A surface area descriptor is a descriptor which describes a measure or calculation of the surface area of a chemical entity. |
| Formal description | |
| subClassOf | DimensionalExtentDescriptor |
| Subclasses | PNSAMinus2, FPSAMinus2, PartialPositiveSurfaceArea, TopologicalSurfaceAreaDescriptor, WPSAMinus3, FNSAMinus2, FNSAMinus3, ChargeWeightedPartialNegativeSurfaceArea, THSA, DPSAMinus3, PolarSurfaceAreaDescriptor, PartialNegativeSurfaceArea, RelativePositiveCharge, RelativeNegativeChargeSurfaceArea, FNSAMinus1, DPSAMinus1, DPSAMinus2, PPSAMinus2, TPSA, RPSA, WNSAMinus1, WNSAMinus2, FPSAMinus1, ChargeWeightedPartialPositiveSurfaceArea, WPSAMinus1, WPSAMinus2, FPSAMinus3, RelativePositiveChargeSurfaceArea, RelativeNegativeCharge, WNSAMinus3, RHSA |
| Restrictions |
|
SurfaceTensionCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#
| IRI | http://semanticscience.org/resource/CHEMINF_000368 |
| Annotations | |
|---|---|
| prefLabel | SurfaceTensionCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| definition | Surface tension, in dyne per centimetre, that has been calculated by ACD/Labs PhysChem software library version 12.01. |
| Formal description | |
| subClassOf | SurfaceTensionDescriptor |
SurfaceTensionDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000420 |
| Annotations | |
|---|---|
| prefLabel | SurfaceTensionDescriptor |
| definition | A descriptor of the disposition of a portion of liquid to resist a force. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Subclasses | SurfaceTensionCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
SwissLipidsIdentifier#
| IRI | http://semanticscience.org/resource/CHEMINF_000570 |
| Annotations | |
|---|---|
| prefLabel | SwissLipidsIdentifier |
| definition | SwissLipids identifier |
| Formal description | |
| subClassOf | ChemicalDatabaseIdentifier |
SystematicName#
| IRI | http://semanticscience.org/resource/CHEMINF_000106 |
| Annotations | |
|---|---|
| prefLabel | SystematicName |
| definition | A systematic name is a molecular entity name which is formulated systematically from the structure of the molecular entity. |
| Formal description | |
| subClassOf | MolecularEntityName |
| Subclasses | IUPACName |
TAERECONDescriptorsForAminoAcidSequences#
| IRI | http://semanticscience.org/resource/CHEMINF_001527 |
| Annotations | |
|---|---|
| prefLabel | TAERECONDescriptorsForAminoAcidSequences |
| definition | Descriptors are derived from pre-calculated quantum mechanical parameters by using the paramaters for amino acids and evaluating a set of 147 descriptors for peptide sequences. |
| doi | http://dx.doi.org/10.1016/0097-8485(94)00052-G |
| Formal description | |
| subClassOf | ElectronicDescriptor |
THSA#
| IRI | http://semanticscience.org/resource/CHEMINF_000173 |
| Annotations | |
|---|---|
| prefLabel | THSA |
| definition | sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
TPSA#
| IRI | http://semanticscience.org/resource/CHEMINF_000174 |
| Annotations | |
|---|---|
| prefLabel | TPSA |
| definition | sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
| Subclasses | TPSACalculatedByCactvs |
TPSA(fragments)#
| IRI | http://semanticscience.org/resource/CHEMINF_000298 |
| Annotations | |
|---|---|
| prefLabel | TPSA(fragments) |
| definition | TPSA (fragments) |
| Formal description | |
| subClassOf | TopologicalPolarSurfaceAreaDescriptor |
TPSACalculatedByCactvs#
| IRI | http://semanticscience.org/resource/CHEMINF_000392 |
| Annotations | |
|---|---|
| prefLabel | TPSACalculatedByCactvs |
| definition | TPSA calculated by cactvs |
| Formal description | |
| subClassOf | TPSA |
TUCANDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000518 |
| Annotations | |
|---|---|
| prefLabel | TUCANDescriptor |
| definition | TUCAN is an identifier based on a canonicalization and serialization algorithm that is independent of domain-specific concepts of structure and bonding. |
| Formal description | |
| subClassOf | IdentifyingDescriptor, StructuralDescriptor |
| Restrictions |
|
TautomerCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000202 |
| Annotations | |
|---|---|
| prefLabel | TautomerCount |
| definition | a count descriptor that denotes the number of tautomers. |
| Formal description | |
| subClassOf | CountDescriptor |
| Subclasses | TautomerCountCalculatedByCactvs |
TautomerCountCalculatedByCactvs#
| IRI | http://semanticscience.org/resource/CHEMINF_000391 |
| Annotations | |
|---|---|
| prefLabel | TautomerCountCalculatedByCactvs |
| definition | Tautomer count calculated by cactvs |
| Formal description | |
| subClassOf | TautomerCount |
TextualChemicalDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000512 |
| Annotations | |
|---|---|
| prefLabel | TextualChemicalDescriptor |
| definition | Textual chemical descriptor |
| Formal description | |
| subClassOf | ChemicalDescriptor |
ThreonineCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000287 |
| Annotations | |
|---|---|
| prefLabel | ThreonineCount |
| definition | Threonine count |
| Formal description | |
| subClassOf | AminoAcidCount |
TopologicalDescriptor#
TopologicalPolarSurfaceAreaDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000152 |
| Annotations | |
|---|---|
| prefLabel | TopologicalPolarSurfaceAreaDescriptor |
| definition | Topological polar surface area descriptor |
| Formal description | |
| subClassOf | TopologicalSurfaceAreaDescriptor |
| Subclasses | TPSA(fragments) |
TopologicalSurfaceAreaDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000146 |
| Annotations | |
|---|---|
| prefLabel | TopologicalSurfaceAreaDescriptor |
| definition | Topological surface area descriptor |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
| Subclasses | TopologicalPolarSurfaceAreaDescriptor |
TotalFormalChargeCalculatedByThePubchemSoftwareLibrary#
| IRI | http://semanticscience.org/resource/CHEMINF_000336 |
| Annotations | |
|---|---|
| prefLabel | TotalFormalChargeCalculatedByThePubchemSoftwareLibrary |
| definition | Total formal charge calculated by the pubchem software library |
| Formal description | |
| subClassOf | TotalFormalChargeDescriptor |
TotalFormalChargeDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000268 |
| Annotations | |
|---|---|
| prefLabel | TotalFormalChargeDescriptor |
| definition | A charge descriptor that gives the total charge for a molecule |
| Formal description | |
| subClassOf | ChargeDescriptor |
| Subclasses | TotalFormalChargeCalculatedByThePubchemSoftwareLibrary |
| Restrictions |
|
TotalPolarSurfaceAreaCalculatedByRDKitSoftwareLibraryVersion2015092#
| IRI | http://semanticscience.org/resource/CHEMINF_000808 |
| Annotations | |
|---|---|
| prefLabel | TotalPolarSurfaceAreaCalculatedByRDKitSoftwareLibraryVersion2015092 |
| definition | Total polar surface area calculated by RDKit software library version 2015_09_2 |
| Formal description | |
| subClassOf | PolarSurfaceAreaDescriptor |
TransStereochemicalDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000082 |
| Annotations | |
|---|---|
| prefLabel | TransStereochemicalDescriptor |
| definition | Trans stereochemical descriptor |
| Formal description | |
| subClassOf | CisMinustransStereochemicalDescriptor |
TrivialName#
| IRI | http://semanticscience.org/resource/CHEMINF_000109 |
| Annotations | |
|---|---|
| prefLabel | TrivialName |
| definition | A trivial name is a molecular entity name that is in common public use and may not be related to the structure of the molecular entity. |
| Formal description | |
| subClassOf | MolecularEntityName |
TryptophanCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000290 |
| Annotations | |
|---|---|
| prefLabel | TryptophanCount |
| definition | Tryptophan count |
| Formal description | |
| subClassOf | AminoAcidCount |
TyrosineCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000288 |
| Annotations | |
|---|---|
| prefLabel | TyrosineCount |
| definition | Tyrosine count |
| Formal description | |
| subClassOf | AminoAcidCount |
UndefinedAtomStereocenterCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000212 |
| Annotations | |
|---|---|
| prefLabel | UndefinedAtomStereocenterCount |
| definition | Undefined atom stereocenter count |
| Formal description | |
| subClassOf | AtomStereocenterCount |
| Subclasses | UndefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary |
UndefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary#
| IRI | http://semanticscience.org/resource/CHEMINF_000374 |
| Annotations | |
|---|---|
| prefLabel | UndefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary |
| definition | Undefined atom stereocenter count generated by the pubchem software library |
| Formal description | |
| subClassOf | UndefinedAtomStereocenterCount |
UndefinedBondStereocenterCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000215 |
| Annotations | |
|---|---|
| prefLabel | UndefinedBondStereocenterCount |
| definition | Undefined bond stereocenter count |
| Formal description | |
| subClassOf | BondStereocenterCount |
| Subclasses | UndefinedBondStereocenterCountGeneratedByThePubchemSoftwareLibrary |
UndefinedBondStereocenterCountGeneratedByThePubchemSoftwareLibrary#
| IRI | http://semanticscience.org/resource/CHEMINF_000375 |
| Annotations | |
|---|---|
| prefLabel | UndefinedBondStereocenterCountGeneratedByThePubchemSoftwareLibrary |
| definition | Undefined bond stereocenter count generated by the pubchem software library |
| Formal description | |
| subClassOf | UndefinedBondStereocenterCount |
UniqueIngredientIdentifier#
| IRI | http://semanticscience.org/resource/CHEMINF_000563 |
| Annotations | |
|---|---|
| prefLabel | UniqueIngredientIdentifier |
| definition | Identifier used by the USA Food and Drug Administration. |
| Formal description | |
| subClassOf | ChemicalDatabaseIdentifier |
UpperExplosiveLimitDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000435 |
| Annotations | |
|---|---|
| prefLabel | UpperExplosiveLimitDescriptor |
| definition | A physical descriptor for the upper explosive limit of the entity in air as a percentage by volume at room temperature. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Restrictions |
|
VABCVolumeDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000299 |
| Annotations | |
|---|---|
| prefLabel | VABCVolumeDescriptor |
| definition | VABC volume descriptor |
| Formal description | |
| subClassOf | VolumeDescriptor |
ValenceCarbonConnectivityIndex(order0)#
| IRI | http://semanticscience.org/resource/CHEMINF_001536 |
| Annotations | |
|---|---|
| prefLabel | ValenceCarbonConnectivityIndex(order0) |
| definition | Descriptor that calculates carbon valence connectivity index (order 0). |
| Formal description | |
| subClassOf | TopologicalDescriptor |
ValenceCarbonConnectivityIndex(order1)#
| IRI | http://semanticscience.org/resource/CHEMINF_001539 |
| Annotations | |
|---|---|
| prefLabel | ValenceCarbonConnectivityIndex(order1) |
| definition | Descriptor that calculates carbon valence connectivity index (order 1). |
| Formal description | |
| subClassOf | TopologicalDescriptor |
ValenceConnectivityIndex(order0)#
| IRI | http://semanticscience.org/resource/CHEMINF_001535 |
| Annotations | |
|---|---|
| prefLabel | ValenceConnectivityIndex(order0) |
| definition | Descriptor that calculates atomic valence connectivity index (order 0). |
| Formal description | |
| subClassOf | TopologicalDescriptor |
ValenceConnectivityIndex(order1)#
| IRI | http://semanticscience.org/resource/CHEMINF_001538 |
| Annotations | |
|---|---|
| prefLabel | ValenceConnectivityIndex(order1) |
| definition | Descriptor that calculates atomic valence connectivity index (order 1). |
| Formal description | |
| subClassOf | TopologicalDescriptor |
ValidatedChemicalDatabaseIdentifier#
| IRI | http://semanticscience.org/resource/CHEMINF_000467 |
| Annotations | |
|---|---|
| prefLabel | ValidatedChemicalDatabaseIdentifier |
| definition | Validated chemical database identifier |
| Formal description | |
| subClassOf | ChemicalDatabaseIdentifier |
ValineCount#
| IRI | http://semanticscience.org/resource/CHEMINF_000289 |
| Annotations | |
|---|---|
| prefLabel | ValineCount |
| definition | Valine count |
| Formal description | |
| subClassOf | AminoAcidCount |
VaporDensityDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000440 |
| Annotations | |
|---|---|
| prefLabel | VaporDensityDescriptor |
| definition | A descriptor of the density of a vapour in relation in that of hydrogen, defined as the mass of a certain volume of the given substance divided by the mass of the same volume of hydrogen. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Restrictions |
|
VapourPressureCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01#
| IRI | http://semanticscience.org/resource/CHEMINF_000362 |
| Annotations | |
|---|---|
| prefLabel | VapourPressureCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
| definition | Vapour pressure that has been calculated by ACD/Labs PhysChem software library version 12.01. |
| Formal description | |
| subClassOf | VapourPressureDescriptor |
VapourPressureDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000419 |
| Annotations | |
|---|---|
| prefLabel | VapourPressureDescriptor |
| definition | A descriptor of the pressure exerted by the vapour phase of a chemical substance on its condensed phase at a given temperature and pressure. |
| Formal description | |
| subClassOf | PhysicalDescriptor |
| Subclasses | VapourPressureCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01 |
VertexAdjacencyMatrixDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000181 |
| Annotations | |
|---|---|
| prefLabel | VertexAdjacencyMatrixDescriptor |
| definition | Vertex adjacency matrix descriptor |
| Formal description | |
| subClassOf | GeometricDescriptor |
| Restrictions |
|
VolumeDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000242 |
| Annotations | |
|---|---|
| prefLabel | VolumeDescriptor |
| definition | A volume descriptor is a descriptor which describes a measure or calculation of the volume of a chemical entity. |
| Formal description | |
| subClassOf | DimensionalExtentDescriptor |
| Subclasses | VABCVolumeDescriptor, ConformerVolumeDescriptor |
| Restrictions |
|
WHIM#
| IRI | http://semanticscience.org/resource/CHEMINF_001529 |
| Annotations | |
|---|---|
| prefLabel | WHIM |
| definition | Holistic descriptors described by Todeschini et al. |
| Formal description | |
| subClassOf | TopologicalDescriptor |
WNSAMinus1#
| IRI | http://semanticscience.org/resource/CHEMINF_000166 |
| Annotations | |
|---|---|
| prefLabel | WNSAMinus1 |
| altLabel | WNSA-1 |
| definition | PNSA-1 * total molecular surface area /1000 |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
WNSAMinus2#
| IRI | http://semanticscience.org/resource/CHEMINF_000167 |
| Annotations | |
|---|---|
| prefLabel | WNSAMinus2 |
| altLabel | WNSA-2 |
| definition | PNSA-2 * total molecular surface area /1000 |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
WNSAMinus3#
| IRI | http://semanticscience.org/resource/CHEMINF_000168 |
| Annotations | |
|---|---|
| prefLabel | WNSAMinus3 |
| altLabel | WNSA-3 |
| definition | PNSA-3 * total molecular surface area /1000 |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
WPSAMinus1#
| IRI | http://semanticscience.org/resource/CHEMINF_000163 |
| Annotations | |
|---|---|
| prefLabel | WPSAMinus1 |
| altLabel | WPSA-1 |
| definition | PPSA-1 * total molecular surface area / 1000 |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
WPSAMinus2#
| IRI | http://semanticscience.org/resource/CHEMINF_000164 |
| Annotations | |
|---|---|
| prefLabel | WPSAMinus2 |
| altLabel | WPSA-2 |
| definition | PPSA-2 * total molecular surface area /1000 |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
WPSAMinus3#
| IRI | http://semanticscience.org/resource/CHEMINF_000165 |
| Annotations | |
|---|---|
| prefLabel | WPSAMinus3 |
| altLabel | WPSA-3 |
| definition | PPSA-3 * total molecular surface area /1000 |
| Formal description | |
| subClassOf | SurfaceAreaDescriptor |
WeightedPath#
| IRI | http://semanticscience.org/resource/CHEMINF_001528 |
| Annotations | |
|---|---|
| prefLabel | WeightedPath |
| definition | The weighted path (molecular ID) descriptors were described by Randic and they characterize molecular branching. |
| Formal description | |
| subClassOf | TopologicalDescriptor |
WeightedQuantitativeEstimateOfDrugMinuslikeness#
| IRI | http://semanticscience.org/resource/CHEMINF_000431 |
| Annotations | |
|---|---|
| prefLabel | WeightedQuantitativeEstimateOfDrugMinuslikeness |
| definition | Weighted quantitative estimate of drug-likeness |
| Formal description | |
| subClassOf | PhysicalDescriptor |
WienerPathNumber#
| IRI | http://semanticscience.org/resource/CHEMINF_000117 |
| Annotations | |
|---|---|
| prefLabel | WienerPathNumber |
| definition | Half the sum of all the distance matrix entries, topological index of atom-atom distances. |
| Formal description | |
| subClassOf | TopologicalDescriptor |
WienerPolarityNumberDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000137 |
| Annotations | |
|---|---|
| prefLabel | WienerPolarityNumberDescriptor |
| definition | Half the sum of all the distance matrix entries with a value of 3 |
| Formal description | |
| subClassOf | TopologicalDescriptor |
XLogPDescriptor#
| IRI | http://semanticscience.org/resource/CHEMINF_000186 |
| Annotations | |
|---|---|
| prefLabel | XLogPDescriptor |
| altLabel | XLogP |
| definition | A LogP descriptor based on the atom-type method described in Wang, R., Fu, Y., and Lai, L.. A New Atom-Additive Method for Calculating Partition Coefficients, Journal of Chemical Information and Computer Sciences. vol. 37. 1997, pp. 615-621. |
| Formal description | |
| subClassOf | LogPDescriptor |
| Subclasses | Xlogp3CalculatedByTheXlogp3Software |
Xlogp3CalculatedByTheXlogp3Software#
| IRI | http://semanticscience.org/resource/CHEMINF_000395 |
| Annotations | |
|---|---|
| prefLabel | Xlogp3CalculatedByTheXlogp3Software |
| definition | Xlogp3 calculated by the xlogp3 software |
| Formal description | |
| subClassOf | XLogPDescriptor |
ZagrebIndex#
| IRI | http://semanticscience.org/resource/CHEMINF_000046 |
| Annotations | |
|---|---|
| prefLabel | ZagrebIndex |
| definition | The sum of the squared atom degrees of all heavy atoms. |
| Formal description | |
| subClassOf | CountDescriptor |
Object Properties#
isAbout#
| IRI | http://purl.obolibrary.org/obo/IAO_0000136 |
| Annotations | |
|---|---|
| prefLabel | isAbout |
| Formal description | |
| subPropertyOf | ObjectProperty, isPropertyOf |
participatesIn#
| IRI | http://purl.obolibrary.org/obo/RO_0000056 |
| Annotations | |
|---|---|
| prefLabel | participatesIn |
| Formal description | |
| subPropertyOf | ObjectProperty, participatesTo |
Data Properties#
hasValue#
| IRI | http://semanticscience.org/resource/CHEMINF_000012 |
| Annotations | |
|---|---|
| prefLabel | hasValue |
| Formal description | |
| subPropertyOf | DatatypeProperty, hasDataValue |
SocialDimension#