Reference Index

Module: Ssbd Core Ontology

Classes

Assessment

IRI	https://w3id.org/ssbd/Assessment
Annotations
prefLabel	Assessment
label	assessment
definition	The process of evaluating the quality, performance, impact or other properties of a substance, product, or process. The result of an assessment is one or more properties.
Formal description
subClassOf	Process
Subclasses	SSbDAssessment, IndicatorAssessment, SpecifiedAssessment
Restrictions	hasOutput some Property assesses some Entity

BooleanData

IRI	https://w3id.org/ssbd/BooleanData
Annotations
prefLabel	BooleanData
label	boolean data
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
label	byte data
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
label	computation
definition	A process that deals with quantitative symbols (i.e. symbols associated with a quantitative oriented language).
Formal description
subClassOf	Process
Subclasses	DataProcessing

ComputationalTool

IRI	https://w3id.org/ssbd/ComputationalTool
Annotations
prefLabel	ComputationalTool
label	computational tool
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
label	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	SymbolicData, Software, Dataset, Datum, Resource, Information, Document, DataModel

Dataset

IRI	https://w3id.org/ssbd/Dataset
Annotations
prefLabel	Dataset
label	dataset
scopeNote	A collection of (more than one) datum, published or curated by a single agent, and available for access or download in one or more representations.
definition	Encoded data made of more than one datum.
Formal description
subClassOf	Data
Restrictions	hasPart some Datum

DateData

IRI	https://w3id.org/ssbd/DateData
Annotations
prefLabel	DateData
label	date data
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
label	date time data
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
label	datum
scopeNote	Datum is the building block of datasets.
definition	A self-consistent encoded data entity.
Formal description
subClassOf	Data

Description

IRI	https://w3id.org/ssbd/Description
Annotations
prefLabel	Description
label	description
scopeNote	A description is not atomic in the sense that it is made of more than one property.
definition	A collection of properties that depicts an object.
Formal description
subClassOf	Sign

DomainOfApplicabilityStatus

IRI	https://w3id.org/ssbd/DomainOfApplicabilityStatus
Annotations
prefLabel	DomainOfApplicabilityStatus
label	domain of applicability status
scopeNote	It should take one of the following values: ssbd:undefined; ssbd:outOfDomain; ssbd:inDomain.
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.
Formal description
subClassOf	Property

DoubleData

IRI	https://w3id.org/ssbd/DoubleData
Annotations
prefLabel	DoubleData
label	double data
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
label	float data
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
label	indicator
scopeNote	An indicator is input to a IndicatorAssessment activity that uses the indicator to say something about the state of a system.
definition	A property that provides information about the state of a system. It simplifies complex realities into measurable values that can guide decisions.
Formal description
subClassOf	Property
Restrictions	Inverse(hasInput) some IndicatorAssessment

Example

The property pH is an indicator in a context when pH is indicative for something of particular interest.

Red cabbage turning green/yellow is an indicator of an alkaline solution.

A thriving rhododhendron plant is and indicator of acidic soil.

IndicatorAssessment

IRI	https://w3id.org/ssbd/IndicatorAssessment
Annotations
prefLabel	IndicatorAssessment
altLabel	IndicatorEvaluation
label	indicator assessment
scopeNote	The produced output is a sign, that is either a single property or a collection of properties, (i.e. a description)., IndicatorAssessment is only expected to be used at individual level to avoid making the input property an indicator in a general scope., The IndicatorAssessment class was introduced to provide a logically concise definition of Indicator such that it is possible for a reasoner to infer that any property that is input to an IndicatorAssessment must be an Indicator.
definition	An assessment that takes an indicator as input and produces a quantitative output that can be used to guide decisions.
Formal description
subClassOf	Assessment
Restrictions	hasInput some Indicator hasOutput some Sign

Information

IRI	https://w3id.org/ssbd/Information
Annotations
prefLabel	Information, Information
label	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
label	int data
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
label	integer data
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
label	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
label	long data
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
label	material process
definition	A process that has material as input and output.
Formal description
subClassOf	Process

Matter

IRI	https://w3id.org/ssbd/Matter
Annotations
prefLabel	Matter
label	matter
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.
definition	An entity that possess mass and occupies volume.
Formal description
subClassOf	Entity
Subclasses	Substance, ChemicalEntity

Measurement

IRI	https://w3id.org/ssbd/Measurement
Annotations
prefLabel	Measurement
label	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
label	model, model
scopeNote	A model is a sign that resembles or imitates an object, in shape, function or by sharing a similar logical structure.
definition	A useful simplified description of a selected part of the world.
Formal description
subClassOf	Sign
Subclasses	AnalogicalModel, FunctionalModel, ResemblanceModel

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
label	numerical data
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
label	object
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
definition	An entity that has a temporal extension.
Formal description
subClassOf	Entity
Subclasses	Project, Person, Participant, Organization

Participant

IRI	https://w3id.org/ssbd/Participant
Annotations
prefLabel	Participant
label	participant
scopeNote	Mereologically participation means that the object is a spatial part of the process.
definition	An object that participates to a 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
label	process
scopeNote	The temporal parts of a process are not of the same type as the process itself.
definition	An activity with temporal parts.
Formal description
subClassOf	Activity
Subclasses	Assessment, Computation, MaterialProcess, Measurement

Profiler

IRI	https://w3id.org/ssbd/Profiler
Annotations
prefLabel	Profiler
label	profiler
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.
definition	A software that identify the affiliation of the target chemical(s) to preliminary defined categories (functional groups/alerts).
Formal description
subClassOf	Software

Property

IRI	https://w3id.org/ssbd/Property
Annotations
prefLabel	Property
label	property
scopeNote	A property is atomic in the sense that is aimed to deliver one and one only aspect of the object.
definition	An "atomic" sign that stands for a characteristic of an object that can be observed or detected in a semiotic process.
Formal description
subClassOf	Sign
Subclasses	DomainOfApplicabilityStatus, Toxicity, Indicator, PhysicalQuantity, ChemicalDescriptor

QSARSoftware

IRI	https://w3id.org/ssbd/QSARSoftware
Annotations
prefLabel	QSARSoftware
label	QSAR software
definition	A software implementing a QSAR model.
Formal description
subClassOf	Software
Restrictions	implementsModel some QSARModel

SSbDAssessment

IRI	https://w3id.org/ssbd/SSbDAssessment
Annotations
prefLabel	SSbDAssessment
label	SSbD assessment
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	hasPart some SpecifiedAssessment assesses some SSbDDimension

SSbDDimension

IRI	https://w3id.org/ssbd/SSbDDimension
Annotations
prefLabel	SSbDDimension
altLabel	Safe and Sustainable by Design Dimension
label	SSbD dimension
definition	The superclass of all dimensions relevant for SSbD assessments. Such dimensions can be considered thematic areas.
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	EconomicDimension, SustainabilityDimension, EnvironmentalDimension, EnvironmentalSustainabilityDimension, EconomicSustainabilityDimension, SocialSustainabilityDimension, SafetyDimension, FunctionalityDimension, SocialDimension

ShortData

IRI	https://w3id.org/ssbd/ShortData
Annotations
prefLabel	ShortData
label	short data
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
label	sign
scopeNote	A sign is a part of a triadic semiotic (meaning-making) process, where an 'interpreter' connects a 'sign' to an entity (called 'referent').
definition	A sign that stands for an entity.
Formal description
subClassOf	Entity
Subclasses	Model, Property, Description, Information

Software

IRI	https://w3id.org/ssbd/Software
Annotations
prefLabel	Software, Software
label	software, software
definition	All or part of the programs, procedures, rules, and associated documentation of an information processing system.
Formal description
subClassOf	Data
Subclasses	QSARSoftware, Profiler, ComputationalTool, DataProcessingSoftware

SpecifiedAssessment

IRI	https://w3id.org/ssbd/SpecifiedAssessment
Annotations
prefLabel	SpecifiedAssessment
label	specified assessment
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	SustainabilityAssessment, SafetyAssessment, FunctionalityAssessment

SymbolicData

IRI	https://w3id.org/ssbd/SymbolicData
Annotations
prefLabel	SymbolicData
label	symbolic data
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	NumericalData, TimeData, BooleanData, DateTimeData, DateData

TierLevel

IRI	https://w3id.org/ssbd/TierLevel
Annotations
prefLabel	TierLevel
label	tier level
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.
definition	Represent a tiered, iterative framework for evaluating chemical and material safety from early innovation to production.
Formal description
subClassOf	Entity

TimeData

IRI	https://w3id.org/ssbd/TimeData
Annotations
prefLabel	TimeData
label	time data
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
label	toxicity
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.
definition	A descriptor for a substance to cause harmful health effects.
Formal description
subClassOf	Property

Object Properties

assesses

IRI	https://w3id.org/ssbd/assesses
Annotations
prefLabel	assesses
label	assesses
definition	Relates an assessment to the entity it assesses. Can e.g. be a semantically defined thematic area.
Formal description
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, ObjectProperty, properOverlaps
Domain	Assessment
Range	Entity

attributed

IRI	https://w3id.org/ssbd/attributed
Annotations
prefLabel	attributed
label	attributed
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.
definition	Relates an agent to an entity via an activity that both the agent and entity participates to.
Formal description
inverseOf	wasAttributedTo
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, causedBy
Domain	Agent
Range	Entity

causal

IRI	https://w3id.org/ssbd/causal
Annotations
prefLabel	causal
label	causal
scopeNote	Causality is the fundamental concept describing how entities affect each other.
definition	The root of all causal SSbD relations.
Formal description
subPropertyOf	ObjectProperty

causedBy

IRI	https://w3id.org/ssbd/causedBy
Annotations
prefLabel	causedBy
label	caused by
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
label	chemical class
definition	Relates a thing to a chemical class that the thing is relevant for.
Formal description
subPropertyOf	ObjectProperty, standsFor
Range	Matter

documentation

IRI	https://w3id.org/ssbd/documentation
Annotations
prefLabel	documentation
label	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
label	equals to
definition	The relation between two indeviduals representing the same entity.
Formal description
inverseOf	equalsTo
subPropertyOf	ObjectProperty, SymmetricProperty, hasPart

hasDatum

IRI	https://w3id.org/ssbd/hasDatum
Annotations
prefLabel	hasDatum
label	has datum
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
label	has description
definition	Connects a thing to a description (i.e. collection of properties) of the thing.
Formal description
inverseOf	isDescriptionFor
subPropertyOf	ObjectProperty, isRepresentedBy
Range	Description

hasInput

IRI	https://w3id.org/ssbd/hasInput
Annotations
prefLabel	hasInput
label	has input
scopeNote	The activity A proper overlaps the entity E, where the non-overlapping part of E causes A.
definition	Relates an activity to an entity that is input to the activity.
Formal description
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, properOverlaps
Domain	Activity
Range	Entity

hasJunctionPart

IRI	https://w3id.org/ssbd/hasJunctionPart
Annotations
prefLabel	hasJunctionPart
altLabel	hasSpatioTemporalPart
label	has junction part
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
label	has output
scopeNote	The activity A proper overlaps the entity E, where the non-overlapping part of E is caused by A.
definition	Relates an activity to an entity that is the output of the activity.
Formal description
inverseOf	isOutputOf
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, properOverlaps
Domain	Activity
Range	Entity

hasPart

IRI	https://w3id.org/ssbd/hasPart
Annotations
prefLabel	hasPart
label	has part
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.
definition	The primitive relation that express the concept of an entity being part of another one.
Formal description
subPropertyOf	ObjectProperty, ReflexiveProperty, hasPart, overlaps

hasParticipant

IRI	https://w3id.org/ssbd/hasParticipant
Annotations
prefLabel	hasParticipant
label	has participant
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.
definition	The relation between a process and an object participating to it, i.e. that is relevant to the process itself.
Formal description
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, ObjectProperty, hasProperPart

hasProperPart

IRI	https://w3id.org/ssbd/hasProperPart
Annotations
prefLabel	hasProperPart
label	has proper part
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
label	has property
definition	Connects a thing to one of its properties.
Formal description
inverseOf	isPropertyFor
subPropertyOf	ObjectProperty, isRepresentedBy
Range	Property

hasSoftware

IRI	https://w3id.org/ssbd/hasSoftware
Annotations
prefLabel	hasSoftware
altLabel	hasSoftwareAgent
label	has software
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
label	has spatial part
scopeNote	The part is connected with the rest item or members with hasContact relations only (no hasNext).
definition	A proper part of a whole, whose parts always cover the full temporal extension of the whole within a spatial interval.
Formal description
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, hasProperPart

hasSubProcess

IRI	https://w3id.org/ssbd/hasSubProcess
Annotations
prefLabel	hasSubProcess
label	has sub process
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
label	has temporal part
scopeNote	A temporal part of an item cannot both cause and be caused by any other proper part of the item.
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.
Formal description
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, hasProperPart

hasUnit

IRI	https://w3id.org/ssbd/hasMeasurementUnit
Annotations
prefLabel	hasUnit
label	has unit
scopeNote	`ssbd:hasMeasurementUnit` is intended to refer to a unit in an existing unit ontology, like QUDT or EMMO.
definition	Connects a property to its unit.
Formal description
subPropertyOf	ObjectProperty, hasDescription
Domain	Property

implementsModel

IRI	https://w3id.org/ssbd/implementsModel
Annotations
prefLabel	implementsModel
label	implements model
scopeNote	Semiotically a software can be seen as an executable sign that stands for the model it implements.
definition	Relates a software to the model it implements.
Formal description
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, ObjectProperty, standsFor
Domain	Software
Range	Model

inTierLevel

IRI	https://w3id.org/ssbd/inTierLevel
Annotations
prefLabel	inTierLevel
label	in tier level
definition	Relate a thing to an SSbD tier level.
Formal description
subPropertyOf	ObjectProperty, hasProperty
Range	TierLevel

isAfter

IRI	https://w3id.org/ssbd/isAfter
Annotations
prefLabel	isAfter
label	is after
definition	A one-directional relation between an entity that affects the subject.
Formal description
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, causedBy

isDescriptionFor

IRI	https://w3id.org/ssbd/isDescriptionFor
Annotations
prefLabel	isDescriptionFor
label	is description for
definition	Connects a description to a thing.
Formal description
inverseOf	hasDescription
subPropertyOf	ObjectProperty, standsFor
Domain	Description

isInterpretedBy

IRI	https://w3id.org/ssbd/isInterpretedBy
Annotations
prefLabel	isInterpretedBy
label	is interpreted by
definition	Connects a sign (e.g. a property) to an interpreter.
Formal description
subPropertyOf	ObjectProperty, semiotical
Domain	Sign
Range	Interpreter

isOutputOf

IRI	https://w3id.org/ssbd/isOutputOf
Annotations
prefLabel	isOutputOf
label	is output of
definition	The inverse of hasOutput. Relates an entity to an activity of which the entity is an output.
Formal description
inverseOf	hasOutput
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, properOverlaps
Domain	Entity
Range	Activity

isOvercrossedBy

IRI	https://w3id.org/ssbd/isOvercrossedBy
Annotations
prefLabel	isOvercrossedBy
label	is overcrossed by
definition	The relation between an entity that overlaps another without having it as part.
Formal description
subPropertyOf	ObjectProperty, IrreflexiveProperty, overlaps

isPropertyFor

IRI	https://w3id.org/ssbd/isPropertyFor
Annotations
prefLabel	isPropertyFor
label	is property for
definition	Connects a property to a thing.
Formal description
inverseOf	hasProperty
subPropertyOf	ObjectProperty, standsFor
Domain	Property

isRepresentedBy

IRI	https://w3id.org/ssbd/isRepresentedBy
Annotations
prefLabel	isRepresentedBy
label	is represented by
definition	Connects a thing to a sign that stands for the thing.
Formal description
inverseOf	standsFor
subPropertyOf	ObjectProperty, semiotical
Range	Sign

isSubmoduleOf

IRI	https://w3id.org/ssbd/isSubmoduleOf
Annotations
prefLabel	isSubmoduleOf
altLabel	isSoftwareSubmoduleOf
label	is submodule of
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

notOverlaps

IRI	https://w3id.org/ssbd/notOverlaps
Annotations
prefLabel	notOverlaps
label	not overlaps
definition	The relation between two individuals that does not share any parts.
Formal description
inverseOf	notOverlaps
subPropertyOf	ObjectProperty, SymmetricProperty, IrreflexiveProperty, parthood

outputsIndicator

IRI	https://w3id.org/ssbd/outputsIndicator
Annotations
prefLabel	outputsIndicator
label	outputs indicator
scopeNote	By referring to a Property as object it is is possible to search the KB for indicators as outputs.
definition	An output property of the Assessment that is intended to be an indicator in the given context.
Formal description
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, hasOutput
Domain	Assessment
Range	Property

overlaps

IRI	https://w3id.org/ssbd/overlaps
Annotations
prefLabel	overlaps
label	overlaps
definition	The relation between two individuals representing entities that share at least one of their parts.
Formal description
inverseOf	overlaps
subPropertyOf	ObjectProperty, SymmetricProperty, ReflexiveProperty, parthood

parthood

IRI	https://w3id.org/ssbd/parthood
Annotations
prefLabel	parthood
label	parthood
scopeNote	The SSbD parthood relations adhere to Atomistic General Extensional Mereology (AGEM).
definition	The root of SSbD parthood relations.
Formal description
subPropertyOf	ObjectProperty

participatesTo

IRI	https://w3id.org/ssbd/participatesTo
Annotations
prefLabel	participatesTo
label	participates to
scopeNote	The entity through overlaps the activity.
definition	Relation an entity to an activity that it interacts with.
Formal description
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, properOverlaps
Domain	Entity
Range	Activity

performedBy

IRI	https://w3id.org/ssbd/performedBy
Annotations
prefLabel	performedBy
altLabel	hasIntentionalAgent
label	performed by
definition	Relates an activity to an intentional agent that drives the activity.
Formal description
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, wasAssociatedWith
Range	IntentionalAgent

performedWith

IRI	https://w3id.org/ssbd/performedWith
Annotations
prefLabel	performedWith
altLabel	hasUnintentionalAgent
label	performed with
definition	Relates an activity to an unintentional agent that drives the activity.
Formal description
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, wasAssociatedWith
Range	UnintentionalAgent

priorRelease

IRI	https://w3id.org/ssbd/priorRelease
Annotations
prefLabel	priorRelease
label	prior release
definition	Relates a resource to its most resent earlier release.
Formal description
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, causedBy
Domain	Resource
Range	Resource

processedFrom

IRI	https://w3id.org/ssbd/processedFrom
Annotations
prefLabel	processedFrom
label	processed from
definition	Indirect relation that relates the output of an activity to its input.
Formal description
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, isAfter

properOverlaps

IRI	https://w3id.org/ssbd/properOverlaps
Annotations
prefLabel	properOverlaps
label	proper overlaps
definition	The relation between two entities that overlaps and neither of them is a part of the other.
Formal description
subPropertyOf	ObjectProperty, IrreflexiveProperty, isOvercrossedBy

semiotical

IRI	https://w3id.org/ssbd/semiotical
Annotations
prefLabel	semiotical
label	semiotical
scopeNote	Semiotic relations take part in a triadic semiotic meaning-making process, where an 'interpreter' connects a 'sign' (e.g. a property) to a 'thing' (aka '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.
definition	The base of all semiotic relations.
Formal description
subPropertyOf	ObjectProperty

standsFor

IRI	https://w3id.org/ssbd/standsFor
Annotations
prefLabel	standsFor
label	stands for
definition	Connects a sign (e.g. a property) to a thing (a 'referent').
Formal description
inverseOf	isRepresentedBy
subPropertyOf	ObjectProperty, semiotical
Domain	Sign

subClassOf

IRI	http://www.w3.org/2000/01/rdf-schema#subClassOf
Annotations
label	subClassOf
Formal description
subPropertyOf	ObjectProperty

used

IRI	https://w3id.org/ssbd/used
Annotations
prefLabel	used
label	used
scopeNote	The activity A proper overlaps the entity E, where the non-overlapping part of E causes A.
definition	Relates an activity to an entity that it used.
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
label	was associated with
scopeNote	The activity is through overlapped by the agent.
definition	Relates an activity to an agent that had some (unspecified) responsibility for the occurence of this activity.
Formal description
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, wasAssociatedWith, properOverlaps
Domain	Activity
Range	Agent

wasAttributedTo

IRI	https://w3id.org/ssbd/wasAttributedTo
Annotations
prefLabel	wasAttributedTo
label	was attributed to
scopeNote	The activity is through overlapped by the agent and overcrossed by the entity., This relation connects PROV-O with causal theory of the SSbD Core Ontology
definition	Relates an entity to an agent via an activity that both the entity and agent participates to.
Formal description
inverseOf	attributed
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, wasAttributedTo, causedBy
Domain	Entity
Range	Agent

wasDerivedFrom

IRI	https://w3id.org/ssbd/wasDerivedFrom
Annotations
prefLabel	wasDerivedFrom
label	was derived from
scopeNote	This relation connects PROV-O with causal theory of the SSbD Core Ontology
definition	Indirect relation that relates the output entity of an activity to its input entity.
Formal description
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, processedFrom, wasDerivedFrom
Domain	Entity
Range	Entity

wasGeneratedBy

IRI	https://w3id.org/ssbd/wasGeneratedBy
Annotations
prefLabel	wasGeneratedBy
label	was generated by
scopeNote	The activity A proper overlaps the entity E, where the non-overlapping part of E is caused by A.
definition	Relates an entity to the activity it was generated from.
Formal description
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, wasGeneratedBy, isOutputOf
Domain	Entity
Range	Activity

wasInformedBy

IRI	https://w3id.org/ssbd/wasInformedBy
Annotations
prefLabel	wasInformedBy
label	was informed by
scopeNote	This relation connects PROV-O with causal theory of the SSbD Core Ontology
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

dataValue

IRI	https://w3id.org/ssbd/dataValue
Annotations
prefLabel	dataValue
label	data value
definition	Relates a data individual to its literal value.
Formal description
subPropertyOf	DatatypeProperty
Domain	Data

hasAPI

IRI	https://w3id.org/ssbd/hasAPI
Annotations
prefLabel	hasAPI
label	has API
definition	Whether the software has an API.
Formal description
subPropertyOf	DatatypeProperty
Domain	Software
Range	xsd:boolean

hasGUI

IRI	https://w3id.org/ssbd/hasGUI
Annotations
prefLabel	hasGUI
label	has GUI
definition	Whether the software has a GUI.
Formal description
subPropertyOf	DatatypeProperty
Domain	Software
Range	xsd:boolean

Module: Ssbd Taxonomy

Classes

AcidificationImpactCategory

IRI	https://w3id.org/ssbd/AcidificationImpactAssessment
Annotations
prefLabel	AcidificationImpactCategory
label	acidification impact category
scopeNote	This is a LCA 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.
Formal description
subClassOf	LifeCycleAssessmentImpactCategory

AcuteToxicityAssessment

IRI	https://w3id.org/ssbd/AcuteToxicityAssessment
Annotations
prefLabel	AcuteToxicityAssessment
label	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
label	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
label	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
label	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
label	bioaccumulation assessment
scopeNote	https://doi.org/10.1351/PAC-REC-08-07-09
definition	Assessing the bioaccumulation potential of a chemical.
Formal description
subClassOf	ExposureAssessmentEnvironment

BiodegradabilityAssessment

IRI	https://w3id.org/ssbd/BiodegradabilityAssessment
Annotations
prefLabel	BiodegradabilityAssessment
label	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
label	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
label	bulk modulus assessment
definition	Assessment of bulk modulus of materials.
Formal description
subClassOf	MechanicalPropertiesAssessment

CarcinogenicityAssessment

IRI	https://w3id.org/ssbd/CarcinogenicityAssessment
Annotations
prefLabel	CarcinogenicityAssessment
label	carcinogenicity assessment
scopeNote	Carcinogenicity is the ability of chemical, physical, or biological agents, to induce or promote malignant neoplasms, and thus cancer.
definition	Test(s) carried out over a sufficient time to detect any possible carcinogenic effect of a test substance.
source	https://doi.org/10.1039/9781782623724
Formal description
subClassOf	HazardIdentificationHumanHealth

DensityAssessment

IRI	https://w3id.org/ssbd/DensityAssessment
Annotations
prefLabel	DensityAssessment
label	density assessment
definition	Assessment of density of chemicals and materials.
Formal description
subClassOf	PhysicalPropertiesAssessment

DevelopmentalNeurotoxicityAssessment

IRI	https://w3id.org/ssbd/DevelopmentalNeurotoxicityAssessment
Annotations
prefLabel	DevelopmentalNeurotoxicityAssessment
label	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
label	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
label	economic sustainability assessment
scopeNote	The superclass of all SSbD Assessments within the economic sustainability dimension.
definition	Assessment of economic sustainability aspects of chemicals and materials during production, transport, use, and disposal.
Formal description
subClassOf	SustainabilityAssessment
Subclasses	ExternalitiesAssessment
Restrictions	assesses some EconomicSustainabilityDimension

EconomicSustainabilityDimension

IRI	https://w3id.org/ssbd/EconomicSustainabilityDimension
Annotations
prefLabel	EconomicSustainabilityDimension
label	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
label	endocrine toxicity assessment
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.
definition	Assessing effects on chemicals on the hormone systems in humans leading to reproductive, developmental, or metabolic adverse effect.
Formal description
subClassOf	HazardIdentificationHumanHealth

EnergyConsumptionAssessment

IRI	https://w3id.org/ssbd/EnergyConsumptionAssessment
Annotations
prefLabel	EnergyConsumptionAssessment
label	energy consumption assessment
definition	Assessing the energy consumption during the life cycle of chemicals and materials.
Formal description
subClassOf	EnvironmentalSustainabilityAssessment
Subclasses	RenewableEnergyConsumptionAssessment, FossilFuelEnergyConsumptionAssessment

EnvironmentalDimension

IRI	https://w3id.org/ssbd/EnvironmentalDimension
Annotations
prefLabel	EnvironmentalDimension
label	environmental dimension
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
label	environmental externalities assessment
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.
definition	Assessment of environmental externalities.
Formal description
subClassOf	ExternalitiesAssessment

EnvironmentalRiskAssessment

IRI	https://w3id.org/ssbd/EnvironmentalRiskAssessment
Annotations
prefLabel	EnvironmentalRiskAssessment
label	environmental risk assessment
scopeNote	Environmental Risk Assessment (ERA) focuses on the risks that chemicals pose to ecological organisms, including plants and forests.
definition	Estimate of the probability that harm will result from a defined exposure to a substance in an environmental medium.
source	https://doi.org/10.1039/9781782623724
Formal description
subClassOf	SafetyAssessment
Subclasses	AquaticToxicityMarine, AquaticToxicityFreshwater, TerrestrialToxicity, SedimentToxicity

EnvironmentalSustainabilityAssessment

IRI	https://w3id.org/ssbd/EnvironmentalSustainabilityAssessment
Annotations
prefLabel	EnvironmentalSustainabilityAssessment
label	environmental sustainability assessment
scopeNote	The superclass of all SSbD Assessments within the environmental sustainability dimension.
definition	Assessment of environmental sustainability aspects of chemicals and materials during production, transport, use, and disposal.
Formal description
subClassOf	SustainabilityAssessment
Subclasses	ResourceAssessmentFossilFuel, LifeCycleAssessmentImpactCategory, ResourceAssessmentWater, EnergyConsumptionAssessment, ResourceAssessmentLand, BiodiversityAssessment, ResourceAssessmentMinerals
Restrictions	assesses some EnvironmentalSustainabilityDimension

EnvironmentalSustainabilityDimension

IRI	https://w3id.org/ssbd/EnvironmentalSustainabilityDimension
Annotations
prefLabel	EnvironmentalSustainabilityDimension
label	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
label	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	WaterQualityAssessment, AmbientAirQualityAssessment, BioaccumulationAssessment, SoilQualityAssessment, BiodegradabilityAssessment

ExposureAssessmentHumanHealth

IRI	https://w3id.org/ssbd/ExposureAssessmentHumanHealth
Annotations
prefLabel	ExposureAssessmentHumanHealth
label	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
label	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	EnvironmentalExternalitiesAssessment, SocialExternalitiesAssessment

FairRenumerationAssessment

IRI	https://w3id.org/ssbd/FairRenumerationAssessment
Annotations
prefLabel	FairRenumerationAssessment
label	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	WorkerSocialResponsibilityAssessment

FlammabilityAssessment

IRI	https://w3id.org/ssbd/FlammabiityAssessment
Annotations
prefLabel	FlammabilityAssessment
label	flammability assessment
definition	Assessment of flammability of chemicals and materials.
Formal description
subClassOf	IntrinsicChemicalHazardAssessment

FossilFuelEnergyConsumptionAssessment

IRI	https://w3id.org/ssbd/FossilFuelEnergyConsumptionAssessment
Annotations
prefLabel	FossilFuelEnergyConsumptionAssessment
label	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
label	freshwater aquatic ecotoxicity impact category
scopeNote	This is a LCA 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.
Formal description
subClassOf	LifeCycleAssessmentImpactCategory

FreshwaterEutrophicationImpactCategory

IRI	https://w3id.org/ssbd/FreshwaterEutrophicationImpactAssessment
Annotations
prefLabel	FreshwaterEutrophicationImpactCategory
label	freshwater eutrophication impact category
scopeNote	This is a LCA 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.
Formal description
subClassOf	LifeCycleAssessmentImpactCategory

FunctionalityAssessment

IRI	https://w3id.org/ssbd/FunctionalityAssessment
Annotations
prefLabel	FunctionalityAssessment
label	functionality assessment
scopeNote	The superclass of all SSbD Assessments within the functionality dimension.
definition	Assessment of functionality of chemicals and materials., The superclass of all SSbD Assessments within the dimenstion functionality.
Formal description
subClassOf	SpecifiedAssessment
Subclasses	MechanicalPropertiesAssessment, PhysicalPropertiesAssessment, ThermalPropertiesAssessment
Restrictions	assesses some FunctionalityDimension

FunctionalityDimension

IRI	https://w3id.org/ssbd/FunctionalityDimension
Annotations
prefLabel	FunctionalityDimension
label	functionality dimension
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
definition	The dimension of functionality in the context of SSbD assessments.
Formal description
subClassOf	SSbDDimension

GenotoxicityAssessment

IRI	https://w3id.org/ssbd/GenotoxicityAssessment
Annotations
prefLabel	GenotoxicityAssessment
label	genotoxicity assessment
scopeNote	https://doi.org/10.1039/9781782623724
definition	Tests which assesses whether a chemical or substance is genotoxic.
Formal description
subClassOf	HazardIdentificationHumanHealth

GlassTransitionTemperatureAssessment

IRI	https://w3id.org/ssbd/GlassTransitionTemperatureAssessment
Annotations
prefLabel	GlassTransitionTemperatureAssessment
label	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
label	global warming potential (gwp 100) impact category
scopeNote	This is a LCA 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.
Formal description
subClassOf	LifeCycleAssessmentImpactCategory

HHRAAirPollution

IRI	https://w3id.org/ssbd/HHRAAirPollution
Annotations
prefLabel	HHRAAirPollution
label	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
label	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
label	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
label	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
label	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
label	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
label	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
label	hazard characterisation environment
scopeNote	Can also be labelled as dose-response assessment.
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.
Formal description
subClassOf	HazardAssessmentEnvironment

HazardCharacterisationHumanHealth

IRI	https://w3id.org/ssbd/HazardCharacterisationHumanHealth
Annotations
prefLabel	HazardCharacterisationHumanHealth
label	hazard characterisation human health
scopeNote	Qualitative and, wherever possible, quantitative description of the nature of the hazard associated the with the agent of concern.
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.
source	https://doi.org/10.1039/9781782623724
Formal description
subClassOf	HazardAssessmentHumanHealth

HazardIdentificationEnvironment

IRI	https://w3id.org/ssbd/HazardIdentificationEnvironment
Annotations
prefLabel	HazardIdentificationEnvironment
label	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
label	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	GenotoxicityAssessment, ImmunotoxicityAssessment, CarcinogenicityAssessment, AcuteToxicityAssessment, MutagenicityAssessment, RenalToxicityAssessment, SkinAndRespiratorySensitisation, NonGenotoxicCarcinogenicityAssessment, NeurotoxicityAssessment, PrenatalDevelopmentalToxicityAssessment, IrritationAndCorrosion, HepatotoxicityAssessment, ReproductiveToxicityAssessment, EndocrineToxicityAssessment, DevelopmentalNeurotoxicityAssessment

HepatotoxicityAssessment

IRI	https://w3id.org/ssbd/HepatotoxicityAssessment
Annotations
prefLabel	HepatotoxicityAssessment
label	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	HHRA
label	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	HHRAWaterPollution, HHRAChemicalSubstances, HHRAAirPollution, HHRASoilPollution, HHRAIndoorAirPollution

HumanToxicityCancerImpactCategory

IRI	https://w3id.org/ssbd/HumanToxicityCancerImpactAssessment
Annotations
prefLabel	HumanToxicityCancerImpactCategory
label	human carcinogenic toxicity impact category
scopeNote	This is a LCA impact category.
definition	Evaluating cancer risks caused by inhaling, ingesting, or absorbing chemical substances from environmental emissions (air, water, soil).
Formal description
subClassOf	LifeCycleAssessmentImpactCategory

HumanToxicityNonCancerImpactCategory

IRI	https://w3id.org/ssbd/HumanToxicityNonCancerImpactAssessment
Annotations
prefLabel	HumanToxicityNonCancerImpactCategory
label	human noncarcinogenic toxicity impact category
scopeNote	This is a LCA 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).
Formal description
subClassOf	LifeCycleAssessmentImpactCategory

ImmunotoxicityAssessment

IRI	https://w3id.org/ssbd/ImmunotoxicityAssessment
Annotations
prefLabel	ImmunotoxicityAssessment
label	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
label	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	FlammabilityAssessment, OxidisingPropertiesAssessment

IrritationAndCorrosion

IRI	https://w3id.org/ssbd/IrritationAndCorrosion
Annotations
prefLabel	IrritationAndCorrosion
label	irritation and corrosion
scopeNote	https://unece.org/transport/dangerous-goods/ghs-rev11-2025
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.
Formal description
subClassOf	HazardIdentificationHumanHealth

LifeCycleAssessmentImpactCategory

IRI	https://w3id.org/ssbd/LifeCycleImpactAssessmentCategory
Annotations
prefLabel	LifeCycleAssessmentImpactCategory
label	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	StratosphericOzoneLayerDepletionImpactCategory, MarineAquaticEcotoxicityImpactCategory, GlobalWarmingPotenial100, PhotochemicalOzoneFormationImpactCategory, HumanToxicityNonCancerImpactCategory, FreshwaterAquaticEcotoxicityImpactCategory, MarineEutrophicationImpactCategory, AcidificationImpactCategory, HumanToxicityCancerImpactCategory, FreshwaterEutrophicationImpactCategory, TerrestrialEutrophicationImpactCategory

MarineAquaticEcotoxicityImpactCategory

IRI	https://w3id.org/ssbd/MarineAquaticEcotoxicityImpactAssessment
Annotations
prefLabel	MarineAquaticEcotoxicityImpactCategory
label	marine aquatic ecotoxicity impact category
scopeNote	This is a LCA 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.
Formal description
subClassOf	LifeCycleAssessmentImpactCategory

MarineEutrophicationImpactCategory

IRI	https://w3id.org/ssbd/MarineEutrophicationImpactAssessment
Annotations
prefLabel	MarineEutrophicationImpactCategory
label	marine eutrophication impact category
scopeNote	This is a LCA 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.
Formal description
subClassOf	LifeCycleAssessmentImpactCategory

MechanicalPropertiesAssessment

IRI	https://w3id.org/ssbd/MechanicalPropertiesAssessment
Annotations
prefLabel	MechanicalPropertiesAssessment
label	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
label	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
label	neurotoxicity assessment
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.
definition	Assessing the adverse effects of chemicals or substances on the structure and function of the nervous system.
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
label	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
label	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
label	occupational non-fatal injuries rate
Formal description
subClassOf	SafeWorkingConditionsAssessment

OxidisingPropertiesAssessment

IRI	https://w3id.org/ssbd/OxidisingPropetiesAssessment
Annotations
prefLabel	OxidisingPropertiesAssessment
label	oxidising properties assessment
definition	Assessment of oxidising properties of chemicals.
Formal description
subClassOf	IntrinsicChemicalHazardAssessment

PhotochemicalOzoneFormationImpactCategory

IRI	https://w3id.org/ssbd/PhotochemicalOzoneFormationAssessment
Annotations
prefLabel	PhotochemicalOzoneFormationImpactCategory
label	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
label	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
label	Poisson's ratio assessment
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.
definition	Assessment of Poisson's ratio of materials.
Formal description
subClassOf	MechanicalPropertiesAssessment

PrenatalDevelopmentalToxicityAssessment

IRI	https://w3id.org/ssbd/PrenatalDevelopmentalToxicityAssessment
Annotations
prefLabel	PrenatalDevelopmentalToxicityAssessment
label	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
label	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
label	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
label	reproductive toxicity assessment
scopeNote	Reproductive toxicity includes adverse effects on sexual function and fertility in adult males and females as well as developmental toxicity in the offspring.
definition	Assessing if a chemical or substance interferes with reproductive function, including fertility, and development of the foetus and embryo.
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
label	fossil fuel resource scarcity
scopeNote	This is a LCA impact category.
definition	Measuring the depletion of finite, non-renewable hydrocarbon resources (coal, oil, natural gas).
Formal description
subClassOf	EnvironmentalSustainabilityAssessment

ResourceAssessmentLand

IRI	https://w3id.org/ssbd/ResourceAssessmentLand
Annotations
prefLabel	ResourceAssessmentLand
label	land use
scopeNote	This is a LCA impact category.
definition	Assessing the changes in soil quality due to change in land use.
Formal description
subClassOf	EnvironmentalSustainabilityAssessment

ResourceAssessmentMinerals

IRI	https://w3id.org/ssbd/ResourceAssessmentMinerals
Annotations
prefLabel	ResourceAssessmentMinerals
label	minerals resource assessment
scopeNote	This is a LCA impact category.
definition	Assessing surplus ore potential.
Formal description
subClassOf	EnvironmentalSustainabilityAssessment

ResourceAssessmentWater

IRI	https://w3id.org/ssbd/ResourceAssessmentWater
Annotations
prefLabel	ResourceAssessmentWater
label	water resource assessment
scopeNote	This is a LCA impact category.
definition	Quantification of the reduction in freshwater availability and assessing impact of water stress on human health.
Formal description
subClassOf	EnvironmentalSustainabilityAssessment

SafeWorkingConditionsAssessment

IRI	https://w3id.org/ssbd/SafeWorkingConditionsAssessment
Annotations
prefLabel	SafeWorkingConditionsAssessment
label	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
label	safety assessment
scopeNote	The superclass of all SSbD Assessments within the safety dimension.
definition	Assessment of safety of chemicals and materials.
Formal description
subClassOf	SpecifiedAssessment
Subclasses	HumanHealthRiskAssessment, ExposureAssessmentHumanHealth, EnvironmentalRiskAssessment, ExposureAssessmentEnvironment, HazardAssessmentEnvironment, IntrinsicChemicalHazardAssessment, HazardAssessmentHumanHealth, HazardIdentificationEnvironment
Restrictions	assesses some SafetyDimension

SafetyDimension

IRI	https://w3id.org/ssbd/SafetyDimension
Annotations
prefLabel	SafetyDimension
label	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
label	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
label	skin and respiratory sensitisation
scopeNote	https://unece.org/transport/dangerous-goods/ghs-rev11-2025
definition	Assessing skin and respiratory sensitisation
Formal description
subClassOf	HazardIdentificationHumanHealth

SocialDimension

IRI	https://w3id.org/ssbd/SocialDimension
Annotations
prefLabel	SocialDimension
label	social dimension
definition	The dimension of social impact in the context of SSbD assessments.
Formal description
subClassOf	SSbDDimension

SocialExternalitiesAssessment

IRI	https://w3id.org/ssbd/SocialExternalitiesAssessment
Annotations
prefLabel	SocialExternalitiesAssessment
label	social externalities assessment
scopeNote	Social externalities are the unintended social consequences of economic activities, the hidden costs and benefits that are not reflected in market prices.
definition	Assessment of social externalities.
Formal description
subClassOf	ExternalitiesAssessment

SocialSustainabilityAssessment

IRI	https://w3id.org/ssbd/SocialSustainabilityAssessment
Annotations
prefLabel	SocialSustainabilityAssessment
label	social sustainability assessment
scopeNote	The superclass of all SSbD Assessments within the social sustainability dimension.
definition	Assessment of social sustainability aspects of chemicals and materials during production, transport, use, and disposal.
Formal description
subClassOf	SustainabilityAssessment
Subclasses	OccupationalHealthandSafetyAssessment, WorkerSocialResponsibilityAssessment
Restrictions	assesses some SocialSustainabilityDimension

SocialSustainabilityDimension

IRI	https://w3id.org/ssbd/SocialSustainabilityDimension
Annotations
prefLabel	SocialSustainabilityDimension
label	social sustainability dimension
definition	The dimension of social sustainability within the SSbD framework for chemicals and materials.
Formal description
subClassOf	SSbDDimension

SoilQualityAssessment

IRI	https://w3id.org/ssbd/SoilQualityAssessment
Annotations
prefLabel	SoilQualityAssessment
label	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
label	stratospheric ozone layer depletion impact category
scopeNote	This is a LCA 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.
Formal description
subClassOf	LifeCycleAssessmentImpactCategory

SustainabilityAssessment

IRI	https://w3id.org/ssbd/SustainabilityAssessment
Annotations
prefLabel	SustainabilityAssessment
label	sustainability assessment
scopeNote	The superclass of all SSbD Assessments within sustainability dimension.
definition	Assessments that include some aspect of sustainability within SSbD.
Formal description
subClassOf	SpecifiedAssessment
Subclasses	EnvironmentalSustainabilityAssessment, SocialSustainabilityAssessment, EconomicSustainabilityAssessment
Restrictions	assesses some SustainabilityDimension

SustainabilityDimension

IRI	https://w3id.org/ssbd/SustainabilityDimension
Annotations
prefLabel	SustainabilityDimension
label	sustainability dimension
scopeNote	https://www.iso.org/obp/ui/en/#iso:std:iso:guide:82:ed-2:v1:en
definition	The dimension of sustainability in the context of SSbD assessments of chemicals and materials.
Formal description
subClassOf	SSbDDimension

TerrestrialEutrophicationImpactCategory

IRI	https://w3id.org/ssbd/TerrestrialEutrophicationImpactAssessment
Annotations
prefLabel	TerrestrialEutrophicationImpactCategory
label	terrestrial eutrophication impact category
scopeNote	This is a LCA impact category.
definition	Terrestrial Eutrophication in Life Cycle Assessment (LCA) is an environmental impact category measuring the potential impacts of nutrient enrichment in soils.
Formal description
subClassOf	LifeCycleAssessmentImpactCategory

TerrestrialToxicity

IRI	https://w3id.org/ssbd/TerrestrialToxicity
Annotations
prefLabel	TerrestrialToxicity
label	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
label	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
label	water quality assessment
definition	Assessing the concentration of water pollutants in water.
Formal description
subClassOf	ExposureAssessmentEnvironment

WorkerSocialResponsibilityAssessment

IRI	https://w3id.org/ssbd/WorkerSocialResponsibilityAssessment
Annotations
prefLabel	WorkerSocialResponsibilityAssessment
label	worker social responsibility assessment
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	FairRenumerationAssessment, WorkingHoursAssessment

WorkingHoursAssessment

IRI	https://w3id.org/ssbd/WorkingHoursAssessment
Annotations
prefLabel	WorkingHoursAssessment
label	working hours
definition	Assessing whether employees and workers are working as per the laws.
Formal description
subClassOf	WorkerSocialResponsibilityAssessment

YoungsModulusAssessment

IRI	https://w3id.org/ssbd/YoungsModulusAssessment
Annotations
prefLabel	YoungsModulusAssessment
label	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
label	assesses
definition	Relates an assessment to the entity it assesses. Can e.g. be a semantically defined thematic area.
Formal description
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, ObjectProperty, properOverlaps
Domain	Assessment
Range	Entity

Module: Reused Terms

Classes

Activity

IRI	http://www.w3.org/ns/prov#Activity
Annotations
prefLabel	Activity
label	Activity
Formal description
subClassOf	Thing
Subclasses	Process

Agent

IRI	http://www.w3.org/ns/prov#Agent
Annotations
prefLabel	Agent
label	Agent
Formal description
subClassOf	Thing
Subclasses	Interpreter, UnintentionalAgent, IntentionalAgent, Participant, UnintentionalAgent, IntentionalAgent

DataModel

IRI	https://w3id.org/emmo/domain/datamodel#DataModel
Annotations
prefLabel	DataModel
label	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
label	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
Annotations
label	Document
Formal description
subClassOf	Data
Subclasses	Rights Statement

Entity

IRI	http://www.w3.org/ns/prov#Entity
Annotations
prefLabel	Entity
label	Entity
Formal description
subClassOf	Thing
Subclasses	Sign, Matter, SSbDDimension, Data, Object, TierLevel

IntentionalAgent

IRI	https://w3id.org/emmo/hume#IntentionalAgent
Annotations
prefLabel	IntentionalAgent
label	intentional agent
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.
definition	An agent that is driven by the intention to reach a defined objective in driving a process.
Formal description
subClassOf	Agent, Agent

LicenseDocument

IRI	http://purl.org/dc/terms/LicenseDocument
Annotations
prefLabel	LicenseDocument
label	license document
Formal description
subClassOf	Rights Statement

Resource

IRI	http://www.w3.org/ns/dcat#Resource
Annotations
prefLabel	Resource
label	resource
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., The dcat:Resource is a much narrower concept than rdf:Resource. A rdf:Resource is anything that can be identified with an IRI. In the context of SSbD, we consider a dcat:Resource to be data (encoded contrast) that can be identified with a unique IRI.
Formal description
subClassOf	Data
Subclasses	Distribution

Rights Statement

IRI	http://purl.org/dc/terms/RightsStatement
Annotations
label	Rights Statement
Formal description
subClassOf	Document
Subclasses	LicenseDocument

UnintentionalAgent

IRI	https://w3id.org/emmo/hume#UnintentionalAgent
Annotations
prefLabel	UnintentionalAgent
label	unintentional agent
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	LicenseDocument

rightsHolder

IRI	http://purl.org/dc/terms/rightsHolder
Annotations
label	rightsHolder
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
label	theme
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.
definition	A main category of the resource. A resource can have multiple themes.
Formal description
subPropertyOf	ObjectProperty, hasProperty

used

IRI	http://www.w3.org/ns/prov#used
Annotations
label	used
Formal description
subPropertyOf	ObjectProperty, wasInfluencedBy
Domain	Activity
Range	Entity

wasAssociatedWith

IRI	http://www.w3.org/ns/prov#wasAssociatedWith
Annotations
label	wasAssociatedWith
Formal description
subPropertyOf	ObjectProperty, wasInfluencedBy
Domain	Activity
Range	Agent

wasAttributedTo

IRI	http://www.w3.org/ns/prov#wasAttributedTo
Annotations
label	wasAttributedTo
Formal description
subPropertyOf	ObjectProperty, wasInfluencedBy
Domain	Entity
Range	Agent

wasInformedBy

IRI	http://www.w3.org/ns/prov#wasInformedBy
Annotations
label	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
scopeNote	Typically the variable name used in a program or web interface. A string without spaces.
definition	Name of the datum/property.
Formal description
subPropertyOf	DatatypeProperty
Range	xsd:string

datumShape

IRI	https://w3id.org/emmo/domain/datamodel#datumShape
Annotations
prefLabel	datumShape
scopeNote	List of the dimension names if the datum/property is multi-dimensional. Leave empty if it is a scalar., Leave empty if scalar.
definition	Unit of the datum/property.
Formal description
subPropertyOf	DatatypeProperty
Range	JSON

datumType

IRI	https://w3id.org/emmo/domain/datamodel#datumType
Annotations
prefLabel	datumType
scopeNote	Use one of bool, int, float, string. For int and float the number of bits can be added. E.g. int32, float64.
definition	Type of the datum/property.
Formal description
subPropertyOf	DatatypeProperty
Range	xsd:string

datumUnit

IRI	https://w3id.org/emmo/domain/datamodel#datumUnit
Annotations
prefLabel	datumUnit
scopeNote	Use standard SI symbols., Leave empty if dimensionless.
definition	Unit of the datum/property.
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
label	description
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

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

label

IRI	http://www.w3.org/2000/01/rdf-schema#label
Formal description
subPropertyOf	AnnotationProperty

logo

IRI	http://xmlns.com/foaf/0.1/logo
Formal description
subPropertyOf	AnnotationProperty

name

IRI	http://xmlns.com/foaf/0.1/name
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: Cheminf Terms

Classes

ACDLabsIndexName

IRI	http://semanticscience.org/resource/CHEMINF_000523
Annotations
prefLabel	ACDLabsIndexName
label	ACD/Labs index name
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
label	ALogP calculated by Pipeline Pilot
definition	ALogP calculated by Pipeline Pilot
Formal description
subClassOf	ALogPDescriptor

ALogPDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000295
Annotations
prefLabel	ALogPDescriptor
altLabel	ALogP
label	ALogP descriptor
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
label	absolute configuration stereochemical descriptor
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
label	absolute SMILES descriptor
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)
label	acceptor field atoms (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)
label	acceptors or donors field atoms (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
label	acid dissociation constant
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
label	acidic group count
definition	A descriptor that specifies the integer count of acidic groups in a given molecular entity.
Formal description
subClassOf	CountDescriptor
Restrictions	hasValue some type isAbout some MolecularEntity

AlanineCount

IRI	http://semanticscience.org/resource/CHEMINF_000271
Annotations
prefLabel	AlanineCount
label	alanine count
definition	Alanine count
Formal description
subClassOf	AminoAcidCount

AminoAcidCount

IRI	http://semanticscience.org/resource/CHEMINF_000270
Annotations
prefLabel	AminoAcidCount
label	amino acid count
definition	a count of the number of amino acid residues.
Formal description
subClassOf	CountDescriptor
Subclasses	CysteineCount, CovalentUnitCount, ArginineCount, LeucineCount, AlanineCount, TyrosineCount, ValineCount, AspartateCount, SerineCount, AsparagineCount, TryptophanCount, ThreonineCount, ProlineCount, IsoleucineCount, MethionineCount, GlutamineCount, GlutamateCount, PhenylalanineCount, GlycineCount, LysineCount

ArginineCount

IRI	http://semanticscience.org/resource/CHEMINF_000272
Annotations
prefLabel	ArginineCount
label	arginine count
definition	Arginine count
Formal description
subClassOf	AminoAcidCount

AromaticAtomCount

IRI	http://semanticscience.org/resource/CHEMINF_000232
Annotations
prefLabel	AromaticAtomCount
label	aromatic atom count
definition	A descriptor that provides the integer count of aromatic atoms in a given molecular entity.
Formal description
subClassOf	AtomCount
Restrictions	isAbout some MolecularEntity hasValue some type

AromaticBondCount

IRI	http://semanticscience.org/resource/CHEMINF_000243
Annotations
prefLabel	AromaticBondCount
label	aromatic bond count
definition	A descriptor that provides the integer count of aromatic bonds in a given molecular entity.
Formal description
subClassOf	BondCount
Restrictions	isAbout some MolecularEntity hasValue some type

AromaticCycleCount

IRI	http://semanticscience.org/resource/CHEMINF_000381
Annotations
prefLabel	AromaticCycleCount
label	aromatic cycle count
definition	Aromatic cycle count
Formal description
subClassOf	CycleCount

AromaticityDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000056
Annotations
prefLabel	AromaticityDescriptor
label	aromaticity descriptor
definition	An aromaticity descriptor is a chemical descriptor which indicates the aromaticity of a molecular entity.
Formal description
subClassOf	ElectronicDescriptor
Subclasses	BondAromaticityDescriptor
Restrictions	isAbout some MolecularEntity

AsparagineCount

IRI	http://semanticscience.org/resource/CHEMINF_000273
Annotations
prefLabel	AsparagineCount
label	asparagine count
definition	Asparagine count
Formal description
subClassOf	AminoAcidCount

AspartateCount

IRI	http://semanticscience.org/resource/CHEMINF_000274
Annotations
prefLabel	AspartateCount
label	aspartate count
definition	Aspartate count
Formal description
subClassOf	AminoAcidCount

AtmosphericOHRateConstant

IRI	http://semanticscience.org/resource/CHEMINF_000434
Annotations
prefLabel	AtmosphericOHRateConstant
label	atmospheric OH rate constant
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	isAbout some ChemicalSubstance

Atom

IRI	http://purl.obolibrary.org/obo/CHEBI_33250
Annotations
prefLabel	Atom
label	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
label	atom count
definition	A descriptor that specifies the integer count of atoms in a given molecular entity.
Formal description
subClassOf	CountDescriptor
Subclasses	OxygenAtomCount, IsotopeAtomCount, HeavyAtomCount, MetalAtomCount, AromaticAtomCount
Restrictions	isAbout some MolecularEntity hasValue some type

AtomStereocenterCount

IRI	http://semanticscience.org/resource/CHEMINF_000205
Annotations
prefLabel	AtomStereocenterCount
label	atom stereocenter count
definition	Atom stereocenter count
Formal description
subClassOf	StereocenterCount
Subclasses	DefinedAtomStereocenterCount, UndefinedAtomStereocenterCount

AtomicChargeDensityDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000264
Annotations
prefLabel	AtomicChargeDensityDescriptor
label	atomic charge density descriptor
definition	Atomic charge density descriptor
Formal description
subClassOf	ChargeDensityDescriptor
Restrictions	isAbout some Atom

AtomicConnectivityIndex

IRI	http://semanticscience.org/resource/CHEMINF_000116
Annotations
prefLabel	AtomicConnectivityIndex
label	atomic connectivity index
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	isAbout some Atom

AtomicDegree

IRI	http://semanticscience.org/resource/CHEMINF_000090
Annotations
prefLabel	AtomicDegree
label	atomic degree
definition	The integer number of non-H substituents of an atom.
Formal description
subClassOf	CountDescriptor
Restrictions	isAbout some Atom

AtomicHardnessDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000097
Annotations
prefLabel	AtomicHardnessDescriptor
label	atomic hardness descriptor
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	isAbout some Atom

AtomicMassDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000084
Annotations
prefLabel	AtomicMassDescriptor
label	atomic mass descriptor
definition	Atomic mass descriptor
Formal description
subClassOf	MassDescriptor
Restrictions	isAbout some Atom

AtomicOrder

IRI	http://semanticscience.org/resource/CHEMINF_000010
Annotations
prefLabel	AtomicOrder
label	atomic order
definition	Atomic order is an atomic descriptor that specifies the ordinal position of an atom.
Formal description
subClassOf	PositionalDescriptor
Restrictions	hasValue some type isAbout some Atom

AtomicPolarizabilitySum

IRI	http://semanticscience.org/resource/CHEMINF_000002
Annotations
prefLabel	AtomicPolarizabilitySum
label	atomic polarizability sum
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
label	atomic QSAR descriptor
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	isAbout some MolecularEntity

AtomicSoftnessDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000099
Annotations
prefLabel	AtomicSoftnessDescriptor
label	atomic softness descriptor
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	isAbout some Atom

AtomicValence

IRI	http://semanticscience.org/resource/CHEMINF_000096
Annotations
prefLabel	AtomicValence
label	atomic valence
definition	http://goldbook.iupac.org/V06588.html]
Formal description
subClassOf	ElectronicDescriptor
Restrictions	isAbout some Atom

AutoignitionTemperatureDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000444
Annotations
prefLabel	AutoignitionTemperatureDescriptor
label	autoignition temperature descriptor
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	isAbout some ChemicalSubstance

AverageMolecularWeightCalculatedByRDKitSoftwareLibraryVersion2015092

IRI	http://semanticscience.org/resource/CHEMINF_000807
Annotations
prefLabel	AverageMolecularWeightCalculatedByRDKitSoftwareLibraryVersion2015092
label	average molecular weight calculated by RDKit software library version 2015_09_2
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
label	average molecular weight descriptor
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	MolecularWeightCalculatedByThePubchemSoftwareLibrary, AverageMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, MolecularWeightCalculatedByPipelinePilot, AverageMolecularWeightCalculatedByRDKitSoftwareLibraryVersion2015092, MolecularWeightOfTheCorrespondingFreeBase

AverageMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

IRI	http://semanticscience.org/resource/CHEMINF_000484
Annotations
prefLabel	AverageMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label	average molecular weight descriptor calculated by ACD/Labs PhysChem software library version 12.01
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
label	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
label	basic group count
definition	A descriptor that specifies the integer count of basic groups in a given molecular entity.
Formal description
subClassOf	CountDescriptor
Restrictions	hasValue some type isAbout some MolecularEntity

BioconcentrationFactorAtPH5.5CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

IRI	http://semanticscience.org/resource/CHEMINF_000365
Annotations
prefLabel	BioconcentrationFactorAtPH5.5CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label	bioconcentration factor at pH 5.5 calculated by ACD/Labs PhysChem software library version 12.01
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
label	bioconcentration factor at pH 7.4 calculated by ACD/Labs PhysChem software library version 12.01
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
label	bioconcentration factor descriptor
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	BioconcentrationFactorAtPH5.5CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, BioconcentrationFactorAtPH7.4CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
Restrictions	isAbout some ChemicalSubstance

BoilingPointAt760MmHgPressureCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

IRI	http://semanticscience.org/resource/CHEMINF_000347
Annotations
prefLabel	BoilingPointAt760MmHgPressureCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label	Boiling point at 760 mmHg pressure calculated by ACD/Labs PhysChem software library version 12.01
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
label	boiling point descriptor
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	isAbout some ChemicalSubstance

BondAromaticityDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000237
Annotations
prefLabel	BondAromaticityDescriptor
label	bond aromaticity descriptor
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	hasValue some type

BondChargeDensityDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000226
Annotations
prefLabel	BondChargeDensityDescriptor
label	bond charge density descriptor
definition	Bond charge density descriptor
Formal description
subClassOf	ChargeDensityDescriptor

BondCount

IRI	http://semanticscience.org/resource/CHEMINF_000233
Annotations
prefLabel	BondCount
label	bond count
definition	A descriptor that specifies the integer count of bonds in a given molecular entity.
Formal description
subClassOf	CountDescriptor
Subclasses	RotatableBondCount, AromaticBondCount
Restrictions	hasValue some type isAbout some MolecularEntity

BondDissociationEnthalpyDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000252
Annotations
prefLabel	BondDissociationEnthalpyDescriptor
label	bond dissociation enthalpy descriptor
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
label	bond dissociation entropy descriptor
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
label	bond dissociation Gibbs energy descriptor
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
label	bond length descriptor
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
label	bond multiplicity descriptor
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
label	bond order descriptor
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
label	bond partial pi charge
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
label	bond partial sigma charge
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
label	bond partial total charge
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
label	Bond Polarizabilities
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	isAbout some MolecularEntity

BondSigmaElectronegativity

IRI	http://semanticscience.org/resource/CHEMINF_001504
Annotations
prefLabel	BondSigmaElectronegativity
label	bond sigma electronegativity
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
label	bond stereocenter count
definition	Bond stereocenter count
Formal description
subClassOf	StereocenterCount
Subclasses	DefinedBondStereocenterCount, UndefinedBondStereocenterCount

BondsToAtom

IRI	http://semanticscience.org/resource/CHEMINF_001505
Annotations
prefLabel	BondsToAtom
label	bonds to Atom
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
label	CAS registry number
definition	Identifier used by the Chemical Abstracts Service database.
Formal description
subClassOf	ChemicalDatabaseIdentifier

CanonicalSMILESDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000007
Annotations
prefLabel	CanonicalSMILESDescriptor
label	canonical SMILES descriptor
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
label	canonical smiles generated by OEChem
definition	Canonical smiles generated by OEChem
Formal description
subClassOf	CanonicalSMILESDescriptor

CarbonConnectivityIndex(order0)

IRI	http://semanticscience.org/resource/CHEMINF_001534
Annotations
prefLabel	CarbonConnectivityIndex(order0)
label	carbon connectivity index (order 0)
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)
label	carbon connectivity index (order 1)
definition	Descriptor that calculates carbon connectivity index (order 1).
Formal description
subClassOf	TopologicalDescriptor

CarbonTypes

IRI	http://semanticscience.org/resource/CHEMINF_001533
Annotations
prefLabel	CarbonTypes
label	carbon types
definition	Characterizes the carbon connectivity in terms of hybridization
Formal description
subClassOf	TopologicalDescriptor

ChEBIIdentifier

IRI	http://semanticscience.org/resource/CHEMINF_000407
Annotations
prefLabel	ChEBIIdentifier
label	ChEBI identifier
definition	Database identifier used by ChEBI.
Formal description
subClassOf	ChemicalDatabaseIdentifier

ChEBIName

IRI	http://semanticscience.org/resource/CHEMINF_000550
Annotations
prefLabel	ChEBIName
label	ChEBI name
definition	ChEBI name
Formal description
subClassOf	PreferredName

ChEMBLIdentifier

IRI	http://semanticscience.org/resource/CHEMINF_000412
Annotations
prefLabel	ChEMBLIdentifier
label	ChEMBL identifier
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
label	charge delocalization descriptor
definition	Charge delocalization descriptor
Formal description
subClassOf	ElectronicDescriptor
Subclasses	MolarRefractivity, IonizationEnergyDescriptor, AtomicSoftnessDescriptor, MolecularPolarizability, AtomicHardnessDescriptor, AtomicPolarizabilitySum

ChargeDensityDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000231
Annotations
prefLabel	ChargeDensityDescriptor
label	charge density descriptor
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	isAbout some MolecularEntity

ChargeDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000131
Annotations
prefLabel	ChargeDescriptor
label	charge descriptor
definition	A charge descriptor is a chemical descriptor which indicates the charge of a chemical entity.
Formal description
subClassOf	ElectronicDescriptor
Subclasses	TotalFormalChargeDescriptor, PartialChargeDescriptor, FormalChargeDescriptor
Restrictions	isAbout some MolecularEntity

ChargeWeightedPartialNegativeSurfaceArea

IRI	http://semanticscience.org/resource/CHEMINF_000153
Annotations
prefLabel	ChargeWeightedPartialNegativeSurfaceArea
altLabel	PNSA-3
label	charge weighted partial negative surface area
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
label	charge weighted partial positive surface area
definition	charge weighted partial positive surface area
Formal description
subClassOf	SurfaceAreaDescriptor

ChemSpiderIdentifier

IRI	http://semanticscience.org/resource/CHEMINF_000405
Annotations
prefLabel	ChemSpiderIdentifier
label	ChemSpider identifier
definition	Database identifier used by ChemSpider.
Formal description
subClassOf	ChemicalDatabaseIdentifier

ChemSpiderTitle

IRI	http://semanticscience.org/resource/CHEMINF_000476
Annotations
prefLabel	ChemSpiderTitle
label	ChemSpider title
definition	ChemSpider title
Formal description
subClassOf	ChemSpiderValidatedSynonym

ChemSpiderUnvalidatedSynonym

IRI	http://semanticscience.org/resource/CHEMINF_000466
Annotations
prefLabel	ChemSpiderUnvalidatedSynonym
label	ChemSpider unvalidated synonym
definition	ChemSpider unvalidated synonym
Formal description
subClassOf	MolecularEntityName

ChemSpiderValidatedSynonym

IRI	http://semanticscience.org/resource/CHEMINF_000465
Annotations
prefLabel	ChemSpiderValidatedSynonym
label	ChemSpider validated synonym
definition	ChemSpider validated synonym
Formal description
subClassOf	PreferredName
Subclasses	ChemSpiderTitle

ChemicalConnectivityTable

IRI	http://semanticscience.org/resource/CHEMINF_000055
Annotations
prefLabel	ChemicalConnectivityTable
label	chemical connectivity table
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	isAbout some MolecularEntity

ChemicalDatabaseIdentifier

IRI	http://semanticscience.org/resource/CHEMINF_000464
Annotations
prefLabel	ChemicalDatabaseIdentifier
label	chemical database identifier
definition	Chemical database identifier
Formal description
subClassOf	IdentifyingDescriptor
Subclasses	SwissLipidsIdentifier, PubChemIdentifier, CASRegistryNumber, ECNumber, GenBankNucleotideIdentifier, ReactomeIdentifier, ValidatedChemicalDatabaseIdentifier, UniqueIngredientIdentifier, HMDBIdentifier, RTECSIdentifier, GenBankProteinIdentifier, KEGGIdentifier, DrugBankIdentifier, ChemSpiderIdentifier, MolMeDBIdentifier, NationalServiceCenterNumber, ChEBIIdentifier, LipidMapsIdentifier, PDBLigandIdentifier, EuropeanRegistryOfMaterialsIdentifier, PDBStructureIdentifier, ChEMBLIdentifier

ChemicalDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000123
Annotations
prefLabel	ChemicalDescriptor
label	chemical descriptor
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	Property
Subclasses	PhysicalDescriptor, EnergeticDescriptor, StructuralDescriptor, TopologicalDescriptor, ElectronicDescriptor, ConstitutionalDescriptor, QSARDescriptor, GeometricDescriptor, IdentifyingDescriptor, PositionalDescriptor, StereochemicalDescriptor, NumericChemicalDescriptor, TextualChemicalDescriptor, ChemicalSubstanceDescriptor
Restrictions	isAbout some ChemicalEntity

ChemicalEntity

IRI	http://semanticscience.org/resource/CHEMINF_000000
Annotations
prefLabel	ChemicalEntity
label	chemical entity
definition	A chemical entity is any molecular entity or chemical substance.
Formal description
subClassOf	ChemicalEntity
Subclasses	MolecularEntity, Atom, ChemicalSubstance

ChemicalGraph

IRI	http://semanticscience.org/resource/CHEMINF_000400
Annotations
prefLabel	ChemicalGraph
label	chemical graph
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
label	chemical substance
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
label	chemical substance descriptor
definition	Chemical substance descriptor
Formal description
subClassOf	ChemicalDescriptor

ChiChainIndices

IRI	http://semanticscience.org/resource/CHEMINF_001506
Annotations
prefLabel	ChiChainIndices
label	chi chain indices
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
label	chi cluster indices
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
label	chi path indices
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
label	chi path-cluster indices
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
label	cis-trans stereochemical descriptor
definition	Cis-trans stereochemical descriptor, http://goldbook.iupac.org/C01092.html]
Formal description
subClassOf	RelativeConfigurationStereochemicalDescriptor
Subclasses	TransStereochemicalDescriptor, CisStereochemicalDescriptor

CisStereochemicalDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000081
Annotations
prefLabel	CisStereochemicalDescriptor
label	cis stereochemical descriptor
definition	Cis stereochemical descriptor
Formal description
subClassOf	CisMinustransStereochemicalDescriptor

CollectionOf3DAtomicCoordinates

IRI	http://semanticscience.org/resource/CHEMINF_000178
Annotations
prefLabel	CollectionOf3DAtomicCoordinates
label	collection of 3D atomic coordinates
definition	Collection of 3D atomic coordinates
Formal description
subClassOf	CollectionOf3DCoordinates

CollectionOf3DCoordinates

IRI	http://semanticscience.org/resource/CHEMINF_000177
Annotations
prefLabel	CollectionOf3DCoordinates
label	collection of 3D coordinates
definition	Collection of 3D coordinates
Formal description
subClassOf	StructuralDescriptor
Subclasses	CollectionOf3DAtomicCoordinates

ComplexityDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000219
Annotations
prefLabel	ComplexityDescriptor
label	complexity descriptor
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
label	conformer volume descriptor
definition	Conformer volume descriptor
Formal description
subClassOf	VolumeDescriptor

ConnectivitySMILESDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_001104
Annotations
prefLabel	ConnectivitySMILESDescriptor
label	connectivity SMILES descriptor
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
label	constitutional descriptor
definition	Constitutional descriptor
Formal description
subClassOf	ChemicalDescriptor
Subclasses	CountDescriptor, PeriodOfAnAtom, MolecularFormula, PiMinuscontactOfTwoAtoms, GroupOfAnAtom, ProtonBelongingToAnAromaticSystem, ProtonBelongingToAPiMinussystem

CountDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000209
Annotations
prefLabel	CountDescriptor
label	count descriptor
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	AtomicDegree, AtomCount, AminoAcidCount, HydrogenBondAcceptorCount, StereocenterCount, CovalentUnitCount, EffectiveRotorCount, StructuralAlertCount, HydrogenBondDonorCount, BasicGroupCount, CycleCount, BondCount, SizeOfLargestChain, ProtonCount, TautomerCount, PiMinussystemSize, ZagrebIndex, NeutronCount, AcidicGroupCount

CovalentUnitCount

IRI	http://semanticscience.org/resource/CHEMINF_000280
Annotations
prefLabel	CovalentUnitCount, HistidineCount
label	covalent unit count, histidine count
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
label	covalent unit count generated by pubchem software library
definition	Covalent unit count generated by pubchem software library
Formal description
subClassOf	CovalentUnitCount

CycleBasis

IRI	http://semanticscience.org/resource/CHEMINF_000105
Annotations
prefLabel	CycleBasis
label	cycle basis
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
label	cycle count
definition	Cycle count
Formal description
subClassOf	CountDescriptor
Subclasses	AromaticCycleCount

CysteineCount

IRI	http://semanticscience.org/resource/CHEMINF_000275
Annotations
prefLabel	CysteineCount
label	cysteine count
definition	Cysteine count
Formal description
subClassOf	AminoAcidCount

DLStereochemicalDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000051
Annotations
prefLabel	DLStereochemicalDescriptor
label	DL stereochemical descriptor
definition	DL stereochemical descriptor
Formal description
subClassOf	RelativeConfigurationStereochemicalDescriptor
Subclasses	LStereochemicalDescriptor, DStereochemicalDescriptor
Restrictions	isAbout some MolecularEntity

DPSAMinus1

IRI	http://semanticscience.org/resource/CHEMINF_000154
Annotations
prefLabel	DPSAMinus1
altLabel	DPSA-1
label	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
label	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
label	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
label	D stereochemical descriptor
definition	D stereochemical descriptor
Formal description
subClassOf	DLStereochemicalDescriptor

DefinedAtomStereocenterCount

IRI	http://semanticscience.org/resource/CHEMINF_000206
Annotations
prefLabel	DefinedAtomStereocenterCount
label	defined atom stereocenter count
definition	Defined atom stereocenter count
Formal description
subClassOf	AtomStereocenterCount
Subclasses	DefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary

DefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary

IRI	http://semanticscience.org/resource/CHEMINF_000370
Annotations
prefLabel	DefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary
label	defined atom stereocenter count generated by the pubchem software library
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
label	defined bond stereocenter count
definition	Defined bond stereocenter count
Formal description
subClassOf	BondStereocenterCount
Subclasses	DefinedBondStereocenterCountGeneratedByPubchemSoftwareLibrary

DefinedBondStereocenterCountGeneratedByPubchemSoftwareLibrary

IRI	http://semanticscience.org/resource/CHEMINF_000371
Annotations
prefLabel	DefinedBondStereocenterCountGeneratedByPubchemSoftwareLibrary
label	defined bond stereocenter count generated by pubchem software library
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
label	density calculated by ACD/Labs PhysChem software library version 12.01
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
label	density descriptor
definition	A descriptor of the density of a given substance at a given temperature and pressure.
Formal description
subClassOf	PhysicalDescriptor
Subclasses	DensityCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
Restrictions	isAbout some ChemicalSubstance

DimensionalExtentDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000060
Annotations
prefLabel	DimensionalExtentDescriptor
label	dimensional extent descriptor
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, VolumeDescriptor, BondLengthDescriptor

DissociationEnergyDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000210
Annotations
prefLabel	DissociationEnergyDescriptor
label	dissociation energy descriptor
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	BondDissociationEntropyDescriptor, BondDissociationEnthalpyDescriptor, BondDissociationGibbsEnergyDescriptor

DistanceToAtom

IRI	http://semanticscience.org/resource/CHEMINF_001540
Annotations
prefLabel	DistanceToAtom
label	distance to atom
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)
label	donor field atoms (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
label	DrugBank identifier
definition	Database identifier used by DrugBank.
Formal description
subClassOf	ChemicalDatabaseIdentifier

DrugTradeName

IRI	http://semanticscience.org/resource/CHEMINF_000561
Annotations
prefLabel	DrugTradeName
label	drug trade name
definition	Drug trade name
Formal description
subClassOf	MolecularEntityName

ECNumber

IRI	http://semanticscience.org/resource/CHEMINF_000447
Annotations
prefLabel	ECNumber, EINECSNo, EuropeanCommunityNumber
label	EC number, EINECS No, European Community number
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
label	eccentric connectivity index descriptor
definition	Eccentric connectivity index descriptor
Formal description
subClassOf	TopologicalDescriptor

EffectivePolarizability

IRI	http://semanticscience.org/resource/CHEMINF_001541
Annotations
prefLabel	EffectivePolarizability
label	effective polarizability
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
label	effective rotor count
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
label	electronegativity descriptor
definition	An electronegativity descriptor is a chemical descriptor that is about the electronegativity quality of an atom.
Formal description
subClassOf	ElectronicDescriptor
Restrictions	isAbout some Atom

ElectronicDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000087
Annotations
prefLabel	ElectronicDescriptor
label	electronic descriptor
definition	Electronic descriptor
Formal description
subClassOf	ChemicalDescriptor
Subclasses	ChargeDescriptor, ElectronegativityDescriptor, PartialPiCharge, AromaticityDescriptor, EffectivePolarizability, ChargeDensityDescriptor, OxidationState, BondMultiplicityDescriptor, ChargeDelocalizationDescriptor, BondSigmaElectronegativity, HighestOccupiedMolecularOrbitalEnergy, AtomicValence, ProtonTotalPartialCharge, HybridizationDescriptor, RelativePermittivityDescriptor, AcceptorFieldAtoms(Boehm,Klebe), PartialTotalCharge(MMFF94), BondPartialTotalCharge, DonorFieldAtoms(Boehm,Klebe), AcceptorsOrDonorsFieldAtoms(Boehm,Klebe), InductiveAtomicHardness, LowestUnoccupiedMolecularOrbitalEnergy, HydrogenBondDonors(Daylight), PartialSigmaCharge, BondPolarizabilities, EquilibriumConstant, PiElectronegativity, BondPartialSigmaCharge, HydrogenBondAcceptors(Daylight), BondPartialPiCharge, TAERECONDescriptorsForAminoAcidSequences

EnergeticDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000016
Annotations
prefLabel	EnergeticDescriptor
label	energetic descriptor
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, SolvationEnergyDescriptor, DissociationEnergyDescriptor

EnergyBandGap

IRI	http://semanticscience.org/resource/CHEMINF_000487
Annotations
prefLabel	EnergyBandGap
label	energy band gap
definition	Energy band gap
Formal description
subClassOf	EnergeticDescriptor

EnthalpyOfVaporizationCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

IRI	http://semanticscience.org/resource/CHEMINF_000361
Annotations
prefLabel	EnthalpyOfVaporizationCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label	enthalpy of vaporization calculated by ACD/Labs PhysChem software library version 12.01
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
label	enthalpy of vaporization descriptor
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
label	equilibrium constant
definition	Equilibrium constant
Formal description
subClassOf	ElectronicDescriptor
Subclasses	PKa, AcidDissociationConstant

EuropeanRegistryOfMaterialsIdentifier

IRI	http://semanticscience.org/resource/CHEMINF_000569
Annotations
prefLabel	EuropeanRegistryOfMaterialsIdentifier
label	European Registry of Materials identifier
definition	https://nanocommons.github.io/identifiers/).
Formal description
subClassOf	ChemicalDatabaseIdentifier

EvaporationRateDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000443
Annotations
prefLabel	EvaporationRateDescriptor
label	evaporation rate descriptor
definition	A physical descriptor of the rate of evaporation of a liquid under standard conditions.
Formal description
subClassOf	PhysicalDescriptor
Restrictions	isAbout some ChemicalSubstance

ExactMassCalculatedByPubchemSoftwareLibrary

IRI	http://semanticscience.org/resource/CHEMINF_000338
Annotations
prefLabel	ExactMassCalculatedByPubchemSoftwareLibrary
label	exact mass calculated by pubchem software library
definition	Exact mass calculated by pubchem software library
Formal description
subClassOf	ExactMassDescriptor

ExactMassDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000217
Annotations
prefLabel	ExactMassDescriptor
label	exact mass descriptor
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
label	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
label	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
label	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
label	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
label	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
label	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
label	file, melt mass flow rate
Formal description
subClassOf	PhysicalDescriptor
Subclasses	MOLfile

FlashPointCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

IRI	http://semanticscience.org/resource/CHEMINF_000360
Annotations
prefLabel	FlashPointCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label	flash point calculated by ACD/Labs PhysChem software library version 12.01
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
label	flash point descriptor
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	isAbout some ChemicalSubstance

FormalChargeDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000118
Annotations
prefLabel	FormalChargeDescriptor
label	formal charge descriptor
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	isAbout some Atom

FormationEnergyDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000207
Annotations
prefLabel	FormationEnergyDescriptor
label	formation energy descriptor
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	FormationEntropyDescriptor, FormationEnthalpyDescriptor, FormationGibbsEnergyDescriptor

FormationEnthalpyDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000241
Annotations
prefLabel	FormationEnthalpyDescriptor
label	formation enthalpy descriptor
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	isAbout some MolecularEntity

FormationEntropyDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000260
Annotations
prefLabel	FormationEntropyDescriptor
label	formation entropy descriptor
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	isAbout some MolecularEntity

FormationGibbsEnergyDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000239
Annotations
prefLabel	FormationGibbsEnergyDescriptor
label	formation Gibbs energy descriptor
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	isAbout some MolecularEntity

FragmentComplexityDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000180
Annotations
prefLabel	FragmentComplexityDescriptor
altLabel	FragmentComplexity
label	fragment complexity descriptor
definition	defined as @cdk.cite{Nilakantan06}
Formal description
subClassOf	ComplexityDescriptor

FreezingPointDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000432
Annotations
prefLabel	FreezingPointDescriptor
label	freezing point descriptor
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	isAbout some ChemicalSubstance

FunctionalGroupDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000068
Annotations
prefLabel	FunctionalGroupDescriptor
label	functional group descriptor
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	isAbout some MolecularEntity

FusedCycles

IRI	http://semanticscience.org/resource/CHEMINF_000110
Annotations
prefLabel	FusedCycles
label	fused cycles
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	isAbout some MolecularEntity

GenBankNucleotideIdentifier

IRI	http://semanticscience.org/resource/CHEMINF_000304
Annotations
prefLabel	GenBankNucleotideIdentifier
label	GenBank Nucleotide Identifier
definition	GenBank Nucleotide Identifier
Formal description
subClassOf	ChemicalDatabaseIdentifier

GenBankProteinIdentifier

IRI	http://semanticscience.org/resource/CHEMINF_000303
Annotations
prefLabel	GenBankProteinIdentifier
label	GenBank Protein Identifier
definition	GenBank Protein Identifier
Formal description
subClassOf	ChemicalDatabaseIdentifier

GenericSMILESDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000149
Annotations
prefLabel	GenericSMILESDescriptor
label	generic SMILES descriptor
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
label	geometric descriptor
definition	A geometric descriptor is a descriptor that concerns information about size, shape, and relative position.
Formal description
subClassOf	ChemicalDescriptor
Subclasses	RatioOfLengthToBreadthDescriptor, DimensionalExtentDescriptor, AtomicConnectivityIndex, GravitationalIndex, BondOrderDescriptor, MomentsOfInertia, VertexAdjacencyMatrixDescriptor, DistanceToAtom

GlutamateCount

IRI	http://semanticscience.org/resource/CHEMINF_000277
Annotations
prefLabel	GlutamateCount
label	glutamate count
definition	Glutamate count
Formal description
subClassOf	AminoAcidCount

GlutamineCount

IRI	http://semanticscience.org/resource/CHEMINF_000278
Annotations
prefLabel	GlutamineCount
label	glutamine count
definition	Glutamine count
Formal description
subClassOf	AminoAcidCount

GlycineCount

IRI	http://semanticscience.org/resource/CHEMINF_000279
Annotations
prefLabel	GlycineCount
label	glycine count
definition	Glycine count
Formal description
subClassOf	AminoAcidCount

GravitationalIndex

IRI	http://semanticscience.org/resource/CHEMINF_001510
Annotations
prefLabel	GravitationalIndex
label	gravitational index
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)
label	gravitational index (square and cube roots)
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
label	group of an atom
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
label	HMDB identifier
definition	Database identifier used by Human Metabolome Database.
Formal description
subClassOf	ChemicalDatabaseIdentifier

HeavyAtomCount

IRI	http://semanticscience.org/resource/CHEMINF_000300
Annotations
prefLabel	HeavyAtomCount
label	heavy atom count
definition	The number of non-hydrogen atoms
Formal description
subClassOf	AtomCount
Subclasses	HeavyAtomCountGeneratedByPubchemSoftwareLibrary

HeavyAtomCountGeneratedByPubchemSoftwareLibrary

IRI	http://semanticscience.org/resource/CHEMINF_000373
Annotations
prefLabel	HeavyAtomCountGeneratedByPubchemSoftwareLibrary
label	heavy atom count generated by pubchem software library
definition	Heavy atom count generated by pubchem software library
Formal description
subClassOf	HeavyAtomCount

HenrysLawConstant

IRI	http://semanticscience.org/resource/CHEMINF_000433
Annotations
prefLabel	HenrysLawConstant
label	Henry's Law constant
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	isAbout some ChemicalSubstance

HighestOccupiedMolecularOrbitalEnergy

IRI	http://semanticscience.org/resource/CHEMINF_000291
Annotations
prefLabel	HighestOccupiedMolecularOrbitalEnergy
label	Highest Occupied Molecular Orbital Energy
definition	A descriptor that the energy of the highest occupied 'molecular' orbital of the chemical entity.
Formal description
subClassOf	ElectronicDescriptor
Restrictions	isAbout some ChemicalEntity

HybridizationDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000095
Annotations
prefLabel	HybridizationDescriptor
label	hybridization descriptor
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	isAbout some Atom

HybridizationDescriptor(VSEPR)

IRI	http://semanticscience.org/resource/CHEMINF_000296
Annotations
prefLabel	HybridizationDescriptor(VSEPR)
label	hybridization descriptor (VSEPR)
definition	Hybridization descriptor (VSEPR)
Formal description
subClassOf	HybridizationDescriptor

HybridizationRatio

IRI	http://semanticscience.org/resource/CHEMINF_001542
Annotations
prefLabel	HybridizationRatio
label	hybridization ratio
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
label	hydrogen bond acceptor count
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	HydrogenBondAcceptorCountCalculatedByCactvs, HydrogenBondAcceptorCountCalculatedByPipelinePilot, HydrogenBondAcceptorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, HydrogenBondAcceptorCountCalculatedByRDKitSoftwareLibraryVersion2015092
Restrictions	isAbout some MolecularEntity hasValue some type

HydrogenBondAcceptorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

IRI	http://semanticscience.org/resource/CHEMINF_000345
Annotations
prefLabel	HydrogenBondAcceptorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label	hydrogen bond acceptor count calculated by ACD/Labs PhysChem software library version 12.01
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
label	hydrogen bond acceptor count calculated by cactvs
definition	Hydrogen bond acceptor count calculated by cactvs
Formal description
subClassOf	HydrogenBondAcceptorCount

HydrogenBondAcceptorCountCalculatedByPipelinePilot

IRI	http://semanticscience.org/resource/CHEMINF_000309
Annotations
prefLabel	HydrogenBondAcceptorCountCalculatedByPipelinePilot
label	hydrogen bond acceptor count calculated by pipeline pilot
definition	Hydrogen bond acceptor count calculated by pipeline pilot
Formal description
subClassOf	HydrogenBondAcceptorCount

HydrogenBondAcceptorCountCalculatedByRDKitSoftwareLibraryVersion2015092

IRI	http://semanticscience.org/resource/CHEMINF_000803
Annotations
prefLabel	HydrogenBondAcceptorCountCalculatedByRDKitSoftwareLibraryVersion2015092
label	hydrogen bond acceptor count calculated by RDKit software library version 2015_09_2
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)
label	hydrogen bond acceptors (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
label	hydrogen bond donor count
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	HydrogenBondDonorCountCalculatedByRDKitSoftwareLibraryVersion2015092, HydrogenBondDonorCountCalculatedByPipelinePilot, HydrogenBondDonorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, HydrogenBondDonorCountCalculatedByCactvs
Restrictions	isAbout some MolecularEntity hasValue some type

HydrogenBondDonorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

IRI	http://semanticscience.org/resource/CHEMINF_000346
Annotations
prefLabel	HydrogenBondDonorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label	hydrogen bond donor count calculated by ACD/Labs PhysChem software library version 12.01
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
label	hydrogen bond donor count calculated by cactvs
definition	Hydrogen bond donor count calculated by cactvs
Formal description
subClassOf	HydrogenBondDonorCount

HydrogenBondDonorCountCalculatedByPipelinePilot

IRI	http://semanticscience.org/resource/CHEMINF_000310
Annotations
prefLabel	HydrogenBondDonorCountCalculatedByPipelinePilot
label	hydrogen bond donor count calculated by pipeline pilot
definition	Hydrogen bond donor count calculated by pipeline pilot
Formal description
subClassOf	HydrogenBondDonorCount

HydrogenBondDonorCountCalculatedByRDKitSoftwareLibraryVersion2015092

IRI	http://semanticscience.org/resource/CHEMINF_000804
Annotations
prefLabel	HydrogenBondDonorCountCalculatedByRDKitSoftwareLibraryVersion2015092
label	hydrogen bond donor count calculated by RDKit software library version 2015_09_2
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)
label	hydrogen bond donors (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
label	IUPAC name
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
label	IUPAC Name generated by LexiChem
definition	IUPAC Name generated by LexiChem
Formal description
subClassOf	IUPACName

IdentifyingDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000061
Annotations
prefLabel	IdentifyingDescriptor
label	identifying descriptor
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	MolecularEntityName, ChemicalDatabaseIdentifier, InChIKey, TUCANDescriptor

InChICalculatedByLibraryVersion1.0.4

IRI	http://semanticscience.org/resource/CHEMINF_000396
Annotations
prefLabel	InChICalculatedByLibraryVersion1.0.4
label	InChI calculated by library version 1.0.4
definition	InChI calculated by library version 1.0.4
Formal description
subClassOf	InChIDescriptor

InChIDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000113
Annotations
prefLabel	InChIDescriptor
label	InChI descriptor
definition	An InChI descriptor is a structure descriptor which conforms to the InChI format specification.
Formal description
subClassOf	StructuralDescriptor
Subclasses	InChIWithFixedHLayer, InChICalculatedByLibraryVersion1.0.4
Restrictions	isAbout some MolecularEntity

InChIKey

IRI	http://semanticscience.org/resource/CHEMINF_000059
Annotations
prefLabel	InChIKey
label	InChIKey
Formal description
subClassOf	IdentifyingDescriptor
Subclasses	InChIKeyGeneratedBySoftwareVersion1.0.4
Restrictions	isAbout some PolyatomicEntity

InChIKeyGeneratedBySoftwareVersion1.0.4

IRI	http://semanticscience.org/resource/CHEMINF_000399
Annotations
prefLabel	InChIKeyGeneratedBySoftwareVersion1.0.4
label	InChIKey generated by software version 1.0.4
definition	InChIKey generated by software version 1.0.4
Formal description
subClassOf	InChIKey

InChIWithFixedHLayer

IRI	http://semanticscience.org/resource/CHEMINF_000524
Annotations
prefLabel	InChIWithFixedHLayer
label	InChI with fixedH layer
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
label	index of refraction calculated by ACD/Labs PhysChem software library version 12.01
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
label	inductive atomic hardness
definition	Inductive atomic hardness
Formal description
subClassOf	ElectronicDescriptor

InternationalNonMinusproprietaryName

IRI	http://semanticscience.org/resource/CHEMINF_000562
Annotations
prefLabel	InternationalNonMinusproprietaryName
label	International Non-proprietary Name
definition	International Non-proprietary Name
Formal description
subClassOf	MolecularEntityName

IonizationEnergyDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000191
Annotations
prefLabel	IonizationEnergyDescriptor
label	ionization energy descriptor
definition	Ionization energy descriptor
Formal description
subClassOf	ChargeDelocalizationDescriptor

IsoleucineCount

IRI	http://semanticscience.org/resource/CHEMINF_000281
Annotations
prefLabel	IsoleucineCount
label	isoleucine count
definition	Isoleucine count
Formal description
subClassOf	AminoAcidCount

IsomericSMILESDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000032
Annotations
prefLabel	IsomericSMILESDescriptor
label	isomeric SMILES descriptor
definition	an isomeric SMILES descriptor is a SMILES descriptor that written with isotopic and chiral specifications.
Formal description
subClassOf	SMILESDescriptor
Subclasses	IsomericSMILESGeneratedByOEChem, AbsoluteSMILESDescriptor

IsomericSMILESGeneratedByOEChem

IRI	http://semanticscience.org/resource/CHEMINF_000379
Annotations
prefLabel	IsomericSMILESGeneratedByOEChem
label	isomeric SMILES generated by OEChem
definition	Isomeric SMILES generated by OEChem
Formal description
subClassOf	IsomericSMILESDescriptor

IsotopeAtomCount

IRI	http://semanticscience.org/resource/CHEMINF_000301
Annotations
prefLabel	IsotopeAtomCount
label	isotope atom count
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
label	isotope atom count generated by pubchem software library
definition	Isotope atom count generated by pubchem software library
Formal description
subClassOf	IsotopeAtomCount

KEGGIdentifier

IRI	http://semanticscience.org/resource/CHEMINF_000409
Annotations
prefLabel	KEGGIdentifier
label	KEGG identifier
definition	Database identifier used by KEGG.
Formal description
subClassOf	ChemicalDatabaseIdentifier

KierAndHallKappaMolecularShapeIndices

IRI	http://semanticscience.org/resource/CHEMINF_001543
Annotations
prefLabel	KierAndHallKappaMolecularShapeIndices
label	Kier and Hall kappa molecular shape indices
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
label	Kier Hall SMARTS
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
label	L stereochemical descriptor
definition	L stereochemical descriptor
Formal description
subClassOf	DLStereochemicalDescriptor

LeucineCount

IRI	http://semanticscience.org/resource/CHEMINF_000283
Annotations
prefLabel	LeucineCount
label	leucine count
definition	Leucine count
Formal description
subClassOf	AminoAcidCount

LipidMapsIdentifier

IRI	http://semanticscience.org/resource/CHEMINF_000564
Annotations
prefLabel	LipidMapsIdentifier
label	LipidMaps identifier
definition	http://www.lipidmaps.org/.
Formal description
subClassOf	ChemicalDatabaseIdentifier

LogDCalculatedAtPH5.5ByACDLabsPhysChemSoftwareLibraryVersion12.01

IRI	http://semanticscience.org/resource/CHEMINF_000344
Annotations
prefLabel	LogDCalculatedAtPH5.5ByACDLabsPhysChemSoftwareLibraryVersion12.01
label	logD calculated at pH 5.5 by ACD/Labs PhysChem software library version 12.01
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
label	logD calculated at pH 7.4 by ACD/Labs PhysChem software
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
label	logD descriptor
definition	LogD descriptor
Formal description
subClassOf	PhysicalDescriptor
Subclasses	LogDCalculatedAtPH7.4ByACDLabsPhysChemSoftware, LogDCalculatedAtPH5.5ByACDLabsPhysChemSoftwareLibraryVersion12.01

LogPCalculatedByACDLabsPhysChemSoftware

IRI	http://semanticscience.org/resource/CHEMINF_000321
Annotations
prefLabel	LogPCalculatedByACDLabsPhysChemSoftware
label	logP calculated by ACD/Labs PhysChem software
definition	LogP calculated by ACD/Labs PhysChem software
Formal description
subClassOf	LogPDescriptor

LogPDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000251
Annotations
prefLabel	LogPDescriptor
label	logP descriptor
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	LogPDescriptorCalculatedByRDKitSoftwareLibraryVersion2015092, XLogPDescriptor, ALogPDescriptor, LogPCalculatedByACDLabsPhysChemSoftware, MLogPDescriptor
Restrictions	isAbout some ChemicalSubstance

LogPDescriptorCalculatedByRDKitSoftwareLibraryVersion2015092

IRI	http://semanticscience.org/resource/CHEMINF_000805
Annotations
prefLabel	LogPDescriptorCalculatedByRDKitSoftwareLibraryVersion2015092
label	logP descriptor calculated by RDKit software library version 2015_09_2
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
label	lower explosive limit descriptor
definition	A physical descriptor for the lower explosive limit in air as a percentage by volume at room temperature
Formal description
subClassOf	PhysicalDescriptor
Restrictions	isAbout some ChemicalSubstance

LowestUnoccupiedMolecularOrbitalEnergy

IRI	http://semanticscience.org/resource/CHEMINF_000292
Annotations
prefLabel	LowestUnoccupiedMolecularOrbitalEnergy
label	Lowest Unoccupied Molecular Orbital Energy
definition	A descriptor that the energy of the lowest unoccupied 'molecular' orbital of the chemical entity.
Formal description
subClassOf	ElectronicDescriptor
Restrictions	isAbout some ChemicalEntity

LysineCount

IRI	http://semanticscience.org/resource/CHEMINF_000284
Annotations
prefLabel	LysineCount
label	lysine count
definition	Lysine count
Formal description
subClassOf	AminoAcidCount

MLogPDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000187
Annotations
prefLabel	MLogPDescriptor
altLabel	MannholdLogP
label	MLogP descriptor
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
label	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
label	MOLfile descriptor
definition	A MOLfile descriptor is a structure descriptor which conforms to the MOLfile format specification.
Formal description
subClassOf	StructuralDescriptor
Restrictions	isAbout some MolecularEntity

MassDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000083
Annotations
prefLabel	MassDescriptor
label	mass descriptor
definition	Mass descriptor
Formal description
subClassOf	PhysicalDescriptor
Subclasses	MolecularMassDescriptor, MetalElementMassDescriptor, AtomicMassDescriptor
Restrictions	isAbout some MolecularEntity

MaximalRatioOfLengthToBreadthDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000188
Annotations
prefLabel	MaximalRatioOfLengthToBreadthDescriptor
label	maximal ratio of length to breadth descriptor
definition	Maximal ratio of length to breadth descriptor
Formal description
subClassOf	RatioOfLengthToBreadthDescriptor

MedchemFriendlyDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000318
Annotations
prefLabel	MedchemFriendlyDescriptor
label	medchem friendly descriptor
definition	Medchem friendly descriptor
Formal description
subClassOf	PhysicalDescriptor
Subclasses	MedchemFriendlyDescriptorCalculatedByPipelinePilot

MedchemFriendlyDescriptorCalculatedByPipelinePilot

IRI	http://semanticscience.org/resource/CHEMINF_000319
Annotations
prefLabel	MedchemFriendlyDescriptorCalculatedByPipelinePilot
label	medchem friendly descriptor calculated by pipeline pilot
definition	Medchem friendly descriptor calculated by pipeline pilot
Formal description
subClassOf	MedchemFriendlyDescriptor

MeltingPointDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000256
Annotations
prefLabel	MeltingPointDescriptor
label	melting point descriptor
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	isAbout some ChemicalSubstance

MetalAtomCount

IRI	http://semanticscience.org/resource/CHEMINF_000448
Annotations
prefLabel	MetalAtomCount
label	metal atom count
definition	Metal atom count
Formal description
subClassOf	AtomCount

MetalElementMassDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000488
Annotations
prefLabel	MetalElementMassDescriptor
label	metal element mass descriptor
definition	Metal element mass descriptor
Formal description
subClassOf	MassDescriptor

MethionineCount

IRI	http://semanticscience.org/resource/CHEMINF_000285
Annotations
prefLabel	MethionineCount
label	methionine count
definition	Methionine count
Formal description
subClassOf	AminoAcidCount

MinimalRatioOfLengthToBreadthDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000190
Annotations
prefLabel	MinimalRatioOfLengthToBreadthDescriptor
label	minimal ratio of length to breadth descriptor
definition	Minimal ratio of length to breadth descriptor
Formal description
subClassOf	RatioOfLengthToBreadthDescriptor

MinimumExplosiveConcentrationDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000437
Annotations
prefLabel	MinimumExplosiveConcentrationDescriptor
label	minimum explosive concentration descriptor
definition	A physical descriptor for the minimum explosive concentration.
Formal description
subClassOf	PhysicalDescriptor
Restrictions	isAbout some ChemicalSubstance

MinusStereochemicalDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000050
Annotations
prefLabel	MinusStereochemicalDescriptor
label	- stereochemical descriptor
definition	- stereochemical descriptor
Formal description
subClassOf	PlusMinusStereochemicalDescriptor

MolMeDBIdentifier

IRI	http://semanticscience.org/resource/CHEMINF_000571
Annotations
prefLabel	MolMeDBIdentifier
label	MolMeDB identifier
definition	MolMeDB identifier
Formal description
subClassOf	ChemicalDatabaseIdentifier

MolarRefractivity

IRI	http://semanticscience.org/resource/CHEMINF_000001
Annotations
prefLabel	MolarRefractivity
label	molar refractivity
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
label	molar refractivity calculated by ACD/Labs PhysChem software library version 12.01
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
label	molar volume calculated by ACD/Labs PhysChem software library version 12.01
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
label	molar volume descriptor
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
label	molecular distance edge
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
label	molecular entity
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
label	molecular entity name
definition	An information entity about a molecular entity which serves to name that molecular entity.
Formal description
subClassOf	IdentifyingDescriptor
Subclasses	InternationalNonMinusproprietaryName, PreferredName, PubchemDepositorMinussuppliedMolecularEntityName, ACDLabsIndexName, DrugTradeName, SystematicName, TrivialName, ChemSpiderUnvalidatedSynonym
Restrictions	isAbout some MolecularEntity

MolecularFormula

IRI	http://semanticscience.org/resource/CHEMINF_000042
Annotations
prefLabel	MolecularFormula
label	molecular formula
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	isAbout some MolecularEntity

MolecularFormulaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

IRI	http://semanticscience.org/resource/CHEMINF_000490
Annotations
prefLabel	MolecularFormulaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label	molecular formula calculated by ACD/Labs PhysChem software library version 12.01
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
label	molecular formula calculated by RDKit software library version 2015_09_2
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
label	molecular formula calculated by the pubchem software library
definition	Molecular formula calculated by the pubchem software library
Formal description
subClassOf	MolecularFormula

MolecularMassDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000088
Annotations
prefLabel	MolecularMassDescriptor
label	molecular mass descriptor
definition	Molecular mass descriptor
Formal description
subClassOf	MassDescriptor
Subclasses	MonoisotopicMassDescriptor, AverageMolecularWeightDescriptor, ExactMassDescriptor
Restrictions	isAbout some PolyatomicEntity

MolecularPolarizability

IRI	http://semanticscience.org/resource/CHEMINF_000179
Annotations
prefLabel	MolecularPolarizability
altLabel	BPol
label	molecular polarizability
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
label	molecular QSAR descriptor
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	isAbout some MolecularEntity

MolecularSpeciesAtPH7.4CalculatedByACDLabsPhysChemSoftware

IRI	http://semanticscience.org/resource/CHEMINF_000327
Annotations
prefLabel	MolecularSpeciesAtPH7.4CalculatedByACDLabsPhysChemSoftware
label	molecular species at pH 7.4 calculated by ACD/Labs PhysChem software
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
label	molecular species at pH 7.4 descriptor
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
label	molecular weight calculated by pipeline pilot
definition	Molecular weight calculated by pipeline pilot
Formal description
subClassOf	AverageMolecularWeightDescriptor

MolecularWeightCalculatedByThePubchemSoftwareLibrary

IRI	http://semanticscience.org/resource/CHEMINF_000334
Annotations
prefLabel	MolecularWeightCalculatedByThePubchemSoftwareLibrary
label	molecular weight calculated by the pubchem software library
definition	Molecular weight calculated by the pubchem software library
Formal description
subClassOf	AverageMolecularWeightDescriptor

MolecularWeightOfTheCorrespondingFreeBase

IRI	http://semanticscience.org/resource/CHEMINF_000350
Annotations
prefLabel	MolecularWeightOfTheCorrespondingFreeBase
label	molecular weight of the corresponding free base
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
label	moments of inertia
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
label	monoisotopic mass calculated by the pubchem software library
definition	Monoisotopic mass calculated by the pubchem software library
Formal description
subClassOf	MonoisotopicMassDescriptor

MonoisotopicMassDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000218
Annotations
prefLabel	MonoisotopicMassDescriptor
label	monoisotopic mass descriptor
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	MonoisotopicMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, MonoisotopicMassCalculatedByThePubchemSoftwareLibrary

MonoisotopicMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

IRI	http://semanticscience.org/resource/CHEMINF_000485
Annotations
prefLabel	MonoisotopicMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label	monoisotopic molecular weight descriptor calculated by ACD/Labs PhysChem software library version 12.01
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
label	Moreau-Broto Autocorrelation (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
label	Moreau-Broto autocorrelation (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
label	Moreau-Broto autocorrelation (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
label	most acidic pKa calculated by ACD/Labs PhysChem software library
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
label	most basic pKa calculated by ACD/Labs PhysChem software library
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
label	NInChI descriptor
definition	An InChI-like descriptor for nanomaterials.
Formal description
subClassOf	StructuralDescriptor
Restrictions	isAbout some ChemicalSubstance

NationalServiceCenterNumber

IRI	http://semanticscience.org/resource/CHEMINF_000565
Annotations
prefLabel	NationalServiceCenterNumber
label	National Service Center number
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
label	neutron count
definition	The (integer) number of neutrons in the atoms nucleus.
Formal description
subClassOf	CountDescriptor
Restrictions	isAbout some Atom

NumberOfFreelyRotatingBondsCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

IRI	http://semanticscience.org/resource/CHEMINF_000348
Annotations
prefLabel	NumberOfFreelyRotatingBondsCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label	number of freely rotating bonds calculated by ACD/Labs PhysChem software library version 12.01
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
label	number of rule of five violations calculated by ACD/Labs PhysChem software library version 12.01
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
label	number of rule of five violations calculated by RDKit software library version 2015_09_2
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
label	numeric chemical descriptor
definition	Numeric chemical descriptor
Formal description
subClassOf	ChemicalDescriptor

OdorDetectionThresholdDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000441
Annotations
prefLabel	OdorDetectionThresholdDescriptor
label	odor detection threshold descriptor
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	isAbout some ChemicalSubstance

OrganicCarbonAdsorptionCoefficientAtPH5.5CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

IRI	http://semanticscience.org/resource/CHEMINF_000363
Annotations
prefLabel	OrganicCarbonAdsorptionCoefficientAtPH5.5CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label	organic carbon adsorption coefficient at pH 5.5 calculated by ACD/Labs PhysChem software library version 12.01
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
label	organic carbon adsorption coefficient at pH 7.4 calculated by ACD/Labs PhysChem software library version 12.01
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
label	organic carbon adsorption descriptor
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
label	oxidation state
definition	https://doi.org/10.1351/goldbook.O04365]
source	https://doi.org/10.1351/goldbook.O04365
Formal description
subClassOf	ElectronicDescriptor, AtomicDescriptor
Restrictions	isAbout some Atom

OxygenAtomCount

IRI	http://semanticscience.org/resource/CHEMINF_000449
Annotations
prefLabel	OxygenAtomCount
label	oxygen atom count
definition	Oxygen atom count
Formal description
subClassOf	AtomCount

PDBLigandIdentifier

IRI	http://semanticscience.org/resource/CHEMINF_000572
Annotations
prefLabel	PDBLigandIdentifier
label	PDB ligand identifier
definition	PDB ligand identifier
Formal description
subClassOf	ChemicalDatabaseIdentifier

PDBStructureIdentifier

IRI	http://semanticscience.org/resource/CHEMINF_000573
Annotations
prefLabel	PDBStructureIdentifier
label	PDB structure identifier
definition	PDB structure identifier
Formal description
subClassOf	ChemicalDatabaseIdentifier

PHDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000442
Annotations
prefLabel	PHDescriptor
label	pH descriptor
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	isAbout some ChemicalSubstance

PKa

IRI	http://semanticscience.org/resource/CHEMINF_000195
Annotations
prefLabel	PKa
altLabel	pKa
label	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
label	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
label	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
label	partial charge descriptor
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	isAbout some Atom

PartialNegativeSurfaceArea

IRI	http://semanticscience.org/resource/CHEMINF_000011
Annotations
prefLabel	PartialNegativeSurfaceArea
altLabel	PNSA-1
label	partial negative surface area
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
label	partial pi charge
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
label	partial positive surface area
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
label	partial sigma charge
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)
label	partial total charge (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
label	partition coefficient
definition	Partition coefficient
Formal description
subClassOf	PhysicalDescriptor

PeriodOfAnAtom

IRI	http://semanticscience.org/resource/CHEMINF_001523
Annotations
prefLabel	PeriodOfAnAtom
label	period of an atom
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
label	Petitjean Geometric Shape Index
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
label	Petitjean number
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
label	Petitjean Shape Index
definition	A measure of the anisotropy in a molecule
Formal description
subClassOf	TopologicalDescriptor
Subclasses	PetitjeanTopologicalShapeIndex, PetitjeanGeometricShapeIndex

PetitjeanTopologicalShapeIndex

IRI	http://semanticscience.org/resource/CHEMINF_000182
Annotations
prefLabel	PetitjeanTopologicalShapeIndex
label	Petitjean Topological Shape Index
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
label	phenylalanine count
definition	Phenylalanine count
Formal description
subClassOf	AminoAcidCount

PhysicalDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000025
Annotations
prefLabel	PhysicalDescriptor
label	physical descriptor
definition	A physical descriptor is a chemical descriptor which describes some physical property (quality or disposition) of a chemical entity.
Formal description
subClassOf	ChemicalDescriptor
Subclasses	AtomicDescriptor, MeltingPointDescriptor, RuleOfThreePassesDescriptor, MedchemFriendlyDescriptor, MassDescriptor, AutoignitionTemperatureDescriptor, VaporDensityDescriptor, SpecificGravityDescriptor, LogPDescriptor, EnthalpyOfVaporizationDescriptor, MolecularSpeciesAtPH7.4Descriptor, BioconcentrationFactorDescriptor, AtmosphericOHRateConstant, LogDDescriptor, SurfaceTensionDescriptor, LowerExplosiveLimitDescriptor, UpperExplosiveLimitDescriptor, WeightedQuantitativeEstimateOfDrugMinuslikeness, EvaporationRateDescriptor, RelativeDensityDescriptor, RuleOfFiveViolationsDescriptor, PHDescriptor, BoilingPointDescriptor, DensityDescriptor, PartitionCoefficient, VapourPressureDescriptor, OrganicCarbonAdsorptionDescriptor, FreezingPointDescriptor, MolarVolumeDescriptor, OdorDetectionThresholdDescriptor, MinimumExplosiveConcentrationDescriptor, SoilHalfMinuslifeDescriptor, HenrysLawConstant, RefractiveIndexDescriptor, FlashPointDescriptor, File

PiElectronegativity

IRI	http://semanticscience.org/resource/CHEMINF_001546
Annotations
prefLabel	PiElectronegativity
label	pi electronegativity
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
label	pi-contact of two atoms
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
label	pi-system size
definition	The integer number of atoms in a pi-orbital system.
Formal description
subClassOf	CountDescriptor
Restrictions	hasValue some type isAbout some MolecularEntity

PlusMinusStereochemicalDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000048
Annotations
prefLabel	PlusMinusStereochemicalDescriptor
label	+/- stereochemical descriptor
definition	+/- stereochemical descriptor
Formal description
subClassOf	RelativeConfigurationStereochemicalDescriptor
Subclasses	MinusStereochemicalDescriptor, PlusStereochemicalDescriptor
Restrictions	isAbout some Atom

PlusStereochemicalDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000049
Annotations
prefLabel	PlusStereochemicalDescriptor
label	+ stereochemical descriptor
definition	+ stereochemical descriptor
Formal description
subClassOf	PlusMinusStereochemicalDescriptor

PolarSurfaceAreaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

IRI	http://semanticscience.org/resource/CHEMINF_000349
Annotations
prefLabel	PolarSurfaceAreaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label	polar surface area calculated by ACD/Labs PhysChem software library version 12.01
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
label	polar surface area descriptor
definition	Polar surface area descriptor
Formal description
subClassOf	SurfaceAreaDescriptor
Subclasses	PolarSurfaceAreaDescriptorCalculatedByPipelinePilot, TotalPolarSurfaceAreaCalculatedByRDKitSoftwareLibraryVersion2015092, PolarSurfaceAreaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

PolarSurfaceAreaDescriptorCalculatedByPipelinePilot

IRI	http://semanticscience.org/resource/CHEMINF_000308
Annotations
prefLabel	PolarSurfaceAreaDescriptorCalculatedByPipelinePilot
label	polar surface area descriptor calculated by Pipeline Pilot
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
label	polyatomic entity
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
label	positional descriptor
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
label	preferred name
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	ChEBIName, ChemSpiderValidatedSynonym

ProlineCount

IRI	http://semanticscience.org/resource/CHEMINF_000282
Annotations
prefLabel	ProlineCount
label	proline count
definition	Proline count
Formal description
subClassOf	AminoAcidCount

ProtonBelongingToAPiMinussystem

IRI	http://semanticscience.org/resource/CHEMINF_001518
Annotations
prefLabel	ProtonBelongingToAPiMinussystem
label	proton belonging to a pi-system
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
label	proton belonging to an aromatic system
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
label	proton count
definition	The (integer) number of protons in the atoms nucleus.
Formal description
subClassOf	CountDescriptor
Restrictions	isAbout some Atom

ProtonTotalPartialCharge

IRI	http://semanticscience.org/resource/CHEMINF_001525
Annotations
prefLabel	ProtonTotalPartialCharge
label	proton total partial charge
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)
label	PubChem compound identifier (CID)
definition	PubChem compound identifier (CID)
Formal description
subClassOf	PubChemIdentifier
Subclasses	PubChemConformerIdentifier

PubChemConformerIdentifier

IRI	http://semanticscience.org/resource/CHEMINF_000234
Annotations
prefLabel	PubChemConformerIdentifier
label	PubChem conformer identifier
definition	PubChem conformer identifier
Formal description
subClassOf	PubChemCompoundIdentifier(CID)

PubChemIdentifier

IRI	http://semanticscience.org/resource/CHEMINF_000302
Annotations
prefLabel	PubChemIdentifier
label	PubChem Identifier
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)
label	PubChem substance identifier (SID)
definition	PubChem substance identifier (SID)
Formal description
subClassOf	PubChemIdentifier

PubchemDepositorMinussuppliedMolecularEntityName

IRI	http://semanticscience.org/resource/CHEMINF_000339
Annotations
prefLabel	PubchemDepositorMinussuppliedMolecularEntityName
label	pubchem depositor-supplied molecular entity name
definition	Pubchem depositor-supplied molecular entity name
Formal description
subClassOf	MolecularEntityName

QSARDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000064
Annotations
prefLabel	QSARDescriptor
label	QSAR descriptor
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
label	RDF proton descriptor
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
label	RHSA
definition	THSA / total molecular surface area
Formal description
subClassOf	SurfaceAreaDescriptor

RPSA

IRI	http://semanticscience.org/resource/CHEMINF_000176
Annotations
prefLabel	RPSA
label	RPSA
definition	TPSA / total molecular surface area
Formal description
subClassOf	SurfaceAreaDescriptor

RSStereochemicalDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000005
Annotations
prefLabel	RSStereochemicalDescriptor
label	RS stereochemical descriptor
definition	RS stereochemical descriptor
Formal description
subClassOf	AbsoluteConfigurationStereochemicalDescriptor
Subclasses	RStereochemicalDescriptor, SStereochemicalDescriptor

RStereochemicalDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000006
Annotations
prefLabel	RStereochemicalDescriptor
label	R stereochemical descriptor
definition	R stereochemical descriptor
Formal description
subClassOf	RSStereochemicalDescriptor

RTECSIdentifier

IRI	http://semanticscience.org/resource/CHEMINF_000566
Annotations
prefLabel	RTECSIdentifier
label	RTECS identifier
definition	http://www.cdc.gov/niosh/rtecs/).
Formal description
subClassOf	ChemicalDatabaseIdentifier

RatioOfLengthToBreadthDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000189
Annotations
prefLabel	RatioOfLengthToBreadthDescriptor
label	ratio of length to breadth descriptor
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
label	Reactome identifier
definition	Database identifier used by Reactome.
Formal description
subClassOf	ChemicalDatabaseIdentifier

RefractiveIndexDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000253
Annotations
prefLabel	RefractiveIndexDescriptor
label	refractive index descriptor
definition	http://goldbook.iupac.org/R05240.html]
Formal description
subClassOf	PhysicalDescriptor
Subclasses	IndexOfRefractionCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
Restrictions	isAbout some ChemicalSubstance

RelativeConfigurationStereochemicalDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000520
Annotations
prefLabel	RelativeConfigurationStereochemicalDescriptor
label	relative configuration stereochemical descriptor
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, PlusMinusStereochemicalDescriptor, DLStereochemicalDescriptor

RelativeDensityDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000439
Annotations
prefLabel	RelativeDensityDescriptor
label	relative density descriptor
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	isAbout some ChemicalSubstance

RelativeNegativeCharge

IRI	http://semanticscience.org/resource/CHEMINF_000170
Annotations
prefLabel	RelativeNegativeCharge
altLabel	RNCG
label	relative negative charge
definition	most negative charge / total negative charge
Formal description
subClassOf	SurfaceAreaDescriptor

RelativeNegativeChargeSurfaceArea

IRI	http://semanticscience.org/resource/CHEMINF_000172
Annotations
prefLabel	RelativeNegativeChargeSurfaceArea
altLabel	RNCS
label	relative negative charge surface area
definition	most negative surface area * RNCG
Formal description
subClassOf	SurfaceAreaDescriptor

RelativePermittivityDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000261
Annotations
prefLabel	RelativePermittivityDescriptor
label	relative permittivity descriptor
definition	http://goldbook.iupac.org/R05273.html
Formal description
subClassOf	ElectronicDescriptor
Restrictions	isAbout some ChemicalSubstance

RelativePositiveCharge

IRI	http://semanticscience.org/resource/CHEMINF_000169
Annotations
prefLabel	RelativePositiveCharge
altLabel	RPCG
label	relative positive charge
definition	most positive charge / total positive charge
Formal description
subClassOf	SurfaceAreaDescriptor

RelativePositiveChargeSurfaceArea

IRI	http://semanticscience.org/resource/CHEMINF_000171
Annotations
prefLabel	RelativePositiveChargeSurfaceArea
altLabel	RPCS
label	relative positive charge surface area
definition	most positive surface area * RPCG
Formal description
subClassOf	SurfaceAreaDescriptor

RotatableBondCount

IRI	http://semanticscience.org/resource/CHEMINF_000254
Annotations
prefLabel	RotatableBondCount
altLabel	RotatableBondsCount
label	rotatable bond count
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	RotatableBondCountCalculatedByPipelinePilot, NumberOfFreelyRotatingBondsCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01, RotatableBondCountCalculatedByCactvs
Restrictions	hasValue some type isAbout some MolecularEntity

RotatableBondCountCalculatedByCactvs

IRI	http://semanticscience.org/resource/CHEMINF_000389
Annotations
prefLabel	RotatableBondCountCalculatedByCactvs
label	rotatable bond count calculated by cactvs
definition	Rotatable bond count calculated by cactvs
Formal description
subClassOf	RotatableBondCount

RotatableBondCountCalculatedByPipelinePilot

IRI	http://semanticscience.org/resource/CHEMINF_000311
Annotations
prefLabel	RotatableBondCountCalculatedByPipelinePilot
label	rotatable bond count calculated by pipeline pilot
definition	Rotatable bond count calculated by pipeline pilot
Formal description
subClassOf	RotatableBondCount

RuleOfFiveViolationsCalculatedByPipelinePilot

IRI	http://semanticscience.org/resource/CHEMINF_000314
Annotations
prefLabel	RuleOfFiveViolationsCalculatedByPipelinePilot
label	rule of five violations calculated by pipeline pilot
definition	Rule of five violations calculated by pipeline pilot
Formal description
subClassOf	RuleOfFiveViolationsDescriptor

RuleOfFiveViolationsDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000312
Annotations
prefLabel	RuleOfFiveViolationsDescriptor
label	rule of five violations descriptor
definition	Rule of five violations descriptor
Formal description
subClassOf	PhysicalDescriptor
Subclasses	RuleOfFiveViolationsCalculatedByPipelinePilot, NumberOfRuleOfFiveViolationsCalculatedByRDKitSoftwareLibraryVersion2015092, NumberOfRuleOfFiveViolationsCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

RuleOfThreePassesCalculatedByPipelinePilot

IRI	http://semanticscience.org/resource/CHEMINF_000317
Annotations
prefLabel	RuleOfThreePassesCalculatedByPipelinePilot
label	rule of three passes calculated by pipeline pilot
definition	Rule of three passes calculated by pipeline pilot
Formal description
subClassOf	RuleOfThreePassesDescriptor

RuleOfThreePassesDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000315
Annotations
prefLabel	RuleOfThreePassesDescriptor
label	rule of three passes descriptor
definition	Rule of three passes descriptor
Formal description
subClassOf	PhysicalDescriptor
Subclasses	RuleOfThreePassesCalculatedByPipelinePilot

SMARTSDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000019
Annotations
prefLabel	SMARTSDescriptor
label	SMARTS descriptor
definition	A SMARTS descriptor is a molecular structure descriptor that conforms to the SMARTS specification.
Formal description
subClassOf	StructuralDescriptor
Restrictions	isAbout some MolecularEntity

SMILESDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000018
Annotations
prefLabel	SMILESDescriptor
label	SMILES descriptor
definition	A SMILES descriptor is a structure descriptor that denotes a molecular structure as a graph.
Formal description
subClassOf	StructuralDescriptor
Subclasses	CanonicalSMILESDescriptor, IsomericSMILESDescriptor, GenericSMILESDescriptor, ConnectivitySMILESDescriptor
Restrictions	isAbout some MolecularEntity

SStereochemicalDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000034
Annotations
prefLabel	SStereochemicalDescriptor
label	S stereochemical descriptor
definition	S stereochemical descriptor
Formal description
subClassOf	RSStereochemicalDescriptor

SerineCount

IRI	http://semanticscience.org/resource/CHEMINF_000286
Annotations
prefLabel	SerineCount
label	serine count
definition	Serine count
Formal description
subClassOf	AminoAcidCount

SizeOfLargestAliphaticChain

IRI	http://semanticscience.org/resource/CHEMINF_000240
Annotations
prefLabel	SizeOfLargestAliphaticChain
label	size of largest aliphatic chain
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	isAbout some MolecularEntity hasValue some type

SizeOfLargestChain

IRI	http://semanticscience.org/resource/CHEMINF_000246
Annotations
prefLabel	SizeOfLargestChain
label	size of largest chain
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	hasValue some type isAbout some MolecularEntity

SoilHalfMinuslifeDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000445
Annotations
prefLabel	SoilHalfMinuslifeDescriptor
label	soil half-life descriptor
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	isAbout some ChemicalSubstance

SolvationEnergyDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000208
Annotations
prefLabel	SolvationEnergyDescriptor
label	solvation energy descriptor
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
label	solvation enthalpy descriptor
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	isAbout some MolecularEntity

SolvationEntropyDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000249
Annotations
prefLabel	SolvationEntropyDescriptor
label	solvation entropy descriptor
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	isAbout some MolecularEntity

SolvationGibbsEnergyDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000225
Annotations
prefLabel	SolvationGibbsEnergyDescriptor
label	solvation Gibbs energy descriptor
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	isAbout some MolecularEntity

SpecificGravityDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000438
Annotations
prefLabel	SpecificGravityDescriptor
label	specific gravity descriptor
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	isAbout some ChemicalSubstance

StereocenterCount

IRI	http://semanticscience.org/resource/CHEMINF_000203
Annotations
prefLabel	StereocenterCount
label	stereocenter count
definition	Stereocenter count
Formal description
subClassOf	CountDescriptor
Subclasses	AtomStereocenterCount, BondStereocenterCount

StereochemicalDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000027
Annotations
prefLabel	StereochemicalDescriptor
label	stereochemical descriptor
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
label	structural alert count
definition	Structural alert count
Formal description
subClassOf	CountDescriptor

StructuralDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000085
Annotations
prefLabel	StructuralDescriptor
label	structural descriptor
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	ChemicalGraph, ComplexityDescriptor, FusedCycles, InChIDescriptor, FunctionalGroupDescriptor, ChemicalConnectivityTable, CollectionOf3DCoordinates, SMARTSDescriptor, MOLfileDescriptor, SMILESDescriptor, CycleBasis, NInChIDescriptor, TUCANDescriptor

StructureComplexityCalculatedByCactvs

IRI	http://semanticscience.org/resource/CHEMINF_000390
Annotations
prefLabel	StructureComplexityCalculatedByCactvs
label	structure complexity calculated by cactvs
definition	Structure complexity calculated by cactvs
Formal description
subClassOf	ComplexityDescriptor

SurfaceAreaDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000229
Annotations
prefLabel	SurfaceAreaDescriptor
label	surface area descriptor
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	FPSAMinus3, DPSAMinus2, FPSAMinus2, WNSAMinus3, WPSAMinus1, FPSAMinus1, PolarSurfaceAreaDescriptor, WNSAMinus2, RHSA, DPSAMinus3, TopologicalSurfaceAreaDescriptor, PNSAMinus2, TPSA, PartialPositiveSurfaceArea, FNSAMinus1, FNSAMinus3, RelativeNegativeCharge, PPSAMinus2, PartialNegativeSurfaceArea, ChargeWeightedPartialPositiveSurfaceArea, RPSA, ChargeWeightedPartialNegativeSurfaceArea, RelativePositiveCharge, WPSAMinus3, RelativeNegativeChargeSurfaceArea, DPSAMinus1, RelativePositiveChargeSurfaceArea, THSA, FNSAMinus2, WPSAMinus2, WNSAMinus1
Restrictions	isAbout some MolecularEntity

SurfaceTensionCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

IRI	http://semanticscience.org/resource/CHEMINF_000368
Annotations
prefLabel	SurfaceTensionCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label	surface tension calculated by ACD/Labs PhysChem software library version 12.01
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
label	surface tension descriptor
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
label	SwissLipids identifier
definition	SwissLipids identifier
Formal description
subClassOf	ChemicalDatabaseIdentifier

SystematicName

IRI	http://semanticscience.org/resource/CHEMINF_000106
Annotations
prefLabel	SystematicName
label	systematic name
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
label	TAE RECON descriptors for amino acid sequences
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
label	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
label	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)
label	TPSA (fragments)
definition	TPSA (fragments)
Formal description
subClassOf	TopologicalPolarSurfaceAreaDescriptor

TPSACalculatedByCactvs

IRI	http://semanticscience.org/resource/CHEMINF_000392
Annotations
prefLabel	TPSACalculatedByCactvs
label	TPSA calculated by cactvs
definition	TPSA calculated by cactvs
Formal description
subClassOf	TPSA

TUCANDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000518
Annotations
prefLabel	TUCANDescriptor
label	TUCAN descriptor
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	isAbout some PolyatomicEntity

TautomerCount

IRI	http://semanticscience.org/resource/CHEMINF_000202
Annotations
prefLabel	TautomerCount
label	tautomer count
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
label	tautomer count calculated by cactvs
definition	Tautomer count calculated by cactvs
Formal description
subClassOf	TautomerCount

TextualChemicalDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000512
Annotations
prefLabel	TextualChemicalDescriptor
label	textual chemical descriptor
definition	Textual chemical descriptor
Formal description
subClassOf	ChemicalDescriptor

ThreonineCount

IRI	http://semanticscience.org/resource/CHEMINF_000287
Annotations
prefLabel	ThreonineCount
label	threonine count
definition	Threonine count
Formal description
subClassOf	AminoAcidCount

TopologicalDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000092
Annotations
prefLabel	TopologicalDescriptor
label	topological descriptor
definition	A topological descriptor is a chemical descriptor which pertains to spatial properties of a geometric object that are preserved under continuous deformations of objects, for example, deformations that involve stretching.
Formal description
subClassOf	ChemicalDescriptor
Subclasses	ChiPathMinusclusterIndices, CarbonConnectivityIndex(order1), MoreauMinusBrotoAutocorrelation(polarizability)Descriptors, MoreauMinusBrotoAutocorrelation(charge)Descriptors, MolecularDistanceEdge, EccentricConnectivityIndexDescriptor, ValenceConnectivityIndex(order1), WeightedPath, HybridizationRatio, ChiPathIndices, PetitjeanNumber, BCUT, RDFProtonDescriptor, ValenceConnectivityIndex(order0), ValenceCarbonConnectivityIndex(order1), ChiChainIndices, ChiClusterIndices, MoreauMinusBrotoAutocorrelation(mass)Descriptors, WienerPathNumber, CarbonTypes, WHIM, KierAndHallKappaMolecularShapeIndices, WienerPolarityNumberDescriptor, ValenceCarbonConnectivityIndex(order0), PetitjeanShapeIndex, CarbonConnectivityIndex(order0), BondsToAtom, KierHallSMARTS

TopologicalPolarSurfaceAreaDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000152
Annotations
prefLabel	TopologicalPolarSurfaceAreaDescriptor
label	topological polar surface area descriptor
definition	Topological polar surface area descriptor
Formal description
subClassOf	TopologicalSurfaceAreaDescriptor
Subclasses	TPSA(fragments)

TopologicalSurfaceAreaDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000146
Annotations
prefLabel	TopologicalSurfaceAreaDescriptor
label	topological surface area descriptor
definition	Topological surface area descriptor
Formal description
subClassOf	SurfaceAreaDescriptor
Subclasses	TopologicalPolarSurfaceAreaDescriptor

TotalFormalChargeCalculatedByThePubchemSoftwareLibrary

IRI	http://semanticscience.org/resource/CHEMINF_000336
Annotations
prefLabel	TotalFormalChargeCalculatedByThePubchemSoftwareLibrary
label	total formal charge calculated by the pubchem software library
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
label	total formal charge descriptor
definition	A charge descriptor that gives the total charge for a molecule
Formal description
subClassOf	ChargeDescriptor
Subclasses	TotalFormalChargeCalculatedByThePubchemSoftwareLibrary
Restrictions	isAbout some MolecularEntity

TotalPolarSurfaceAreaCalculatedByRDKitSoftwareLibraryVersion2015092

IRI	http://semanticscience.org/resource/CHEMINF_000808
Annotations
prefLabel	TotalPolarSurfaceAreaCalculatedByRDKitSoftwareLibraryVersion2015092
label	total polar surface area calculated by RDKit software library version 2015_09_2
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
label	trans stereochemical descriptor
definition	Trans stereochemical descriptor
Formal description
subClassOf	CisMinustransStereochemicalDescriptor

TrivialName

IRI	http://semanticscience.org/resource/CHEMINF_000109
Annotations
prefLabel	TrivialName
label	trivial name
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
label	tryptophan count
definition	Tryptophan count
Formal description
subClassOf	AminoAcidCount

TyrosineCount

IRI	http://semanticscience.org/resource/CHEMINF_000288
Annotations
prefLabel	TyrosineCount
label	tyrosine count
definition	Tyrosine count
Formal description
subClassOf	AminoAcidCount

UndefinedAtomStereocenterCount

IRI	http://semanticscience.org/resource/CHEMINF_000212
Annotations
prefLabel	UndefinedAtomStereocenterCount
label	undefined atom stereocenter count
definition	Undefined atom stereocenter count
Formal description
subClassOf	AtomStereocenterCount
Subclasses	UndefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary

UndefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary

IRI	http://semanticscience.org/resource/CHEMINF_000374
Annotations
prefLabel	UndefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary
label	undefined atom stereocenter count generated by the pubchem software library
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
label	undefined bond stereocenter count
definition	Undefined bond stereocenter count
Formal description
subClassOf	BondStereocenterCount
Subclasses	UndefinedBondStereocenterCountGeneratedByThePubchemSoftwareLibrary

UndefinedBondStereocenterCountGeneratedByThePubchemSoftwareLibrary

IRI	http://semanticscience.org/resource/CHEMINF_000375
Annotations
prefLabel	UndefinedBondStereocenterCountGeneratedByThePubchemSoftwareLibrary
label	undefined bond stereocenter count generated by the pubchem software library
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
label	Unique Ingredient Identifier
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
label	upper explosive limit descriptor
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	isAbout some ChemicalSubstance

VABCVolumeDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000299
Annotations
prefLabel	VABCVolumeDescriptor
label	VABC volume descriptor
definition	VABC volume descriptor
Formal description
subClassOf	VolumeDescriptor

ValenceCarbonConnectivityIndex(order0)

IRI	http://semanticscience.org/resource/CHEMINF_001536
Annotations
prefLabel	ValenceCarbonConnectivityIndex(order0)
label	valence carbon connectivity index (order 0)
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)
label	valence carbon connectivity index (order 1)
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)
label	valence connectivity index (order 0)
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)
label	valence connectivity index (order 1)
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
label	validated chemical database identifier
definition	Validated chemical database identifier
Formal description
subClassOf	ChemicalDatabaseIdentifier

ValineCount

IRI	http://semanticscience.org/resource/CHEMINF_000289
Annotations
prefLabel	ValineCount
label	valine count
definition	Valine count
Formal description
subClassOf	AminoAcidCount

VaporDensityDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000440
Annotations
prefLabel	VaporDensityDescriptor
label	vapor density descriptor
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	isAbout some ChemicalSubstance

VapourPressureCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01

IRI	http://semanticscience.org/resource/CHEMINF_000362
Annotations
prefLabel	VapourPressureCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01
label	vapour pressure calculated by ACD/Labs PhysChem software library version 12.01
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
label	vapour pressure descriptor
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
label	vertex adjacency matrix descriptor
definition	Vertex adjacency matrix descriptor
Formal description
subClassOf	GeometricDescriptor
Restrictions	isAbout some MolecularEntity

VolumeDescriptor

IRI	http://semanticscience.org/resource/CHEMINF_000242
Annotations
prefLabel	VolumeDescriptor
label	volume descriptor
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	ConformerVolumeDescriptor, VABCVolumeDescriptor
Restrictions	isAbout some MolecularEntity

WHIM

IRI	http://semanticscience.org/resource/CHEMINF_001529
Annotations
prefLabel	WHIM
label	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
label	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
label	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
label	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
label	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
label	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
label	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
label	weighted path
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
label	weighted quantitative estimate of drug-likeness
definition	Weighted quantitative estimate of drug-likeness
Formal description
subClassOf	PhysicalDescriptor

WienerPathNumber

IRI	http://semanticscience.org/resource/CHEMINF_000117
Annotations
prefLabel	WienerPathNumber
label	Wiener path number
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
label	Wiener polarity number descriptor
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
label	XLogP descriptor
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
label	xlogp3 calculated by the xlogp3 software
definition	Xlogp3 calculated by the xlogp3 software
Formal description
subClassOf	XLogPDescriptor

ZagrebIndex

IRI	http://semanticscience.org/resource/CHEMINF_000046
Annotations
prefLabel	ZagrebIndex
label	zagreb index
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
label	is about
Formal description
subPropertyOf	ObjectProperty, isPropertyOf

participatesIn

IRI	http://purl.obolibrary.org/obo/RO_0000056
Annotations
prefLabel	participatesIn
label	participates in, participates_in
Formal description
subPropertyOf	ObjectProperty, participatesTo

Data Properties

hasValue

IRI	http://semanticscience.org/resource/CHEMINF_000012
Annotations
prefLabel	hasValue
label	has value
Formal description
subPropertyOf	DatatypeProperty, dataValue

Module: Models

Classes

AbductiveReasoningModel

IRI	https://w3id.org/ssbd/AbductiveReasoningModel
Annotations
prefLabel	AbductiveReasoningModel
label	abductive reasoning model
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
label	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
label	analogical model
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).
definition	A model that represents the internal logical structure of the object.
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
label	analogical reasoning model
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
label	artificial intelligence model
seeAlso
scopeNote	The ArtificialIntelligenceModel branch is modelled after Wang et al. Artificial intelligence in product lifecycle management (2021) Int J Adv Manuf Technol 114, 771-796, DOI: 10.1007/s00170-021-06882-1.
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
label	artificial neural network
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	Autoencoder, DeepLearningModel

AtomicInteractionModel

IRI	https://w3id.org/emmo/hume#AtomicInteractionModel
Annotations
prefLabel	AtomicInteractionModel
label	atomic interaction model
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
label	atomistic model
Formal description
subClassOf	MaterialsModel
Subclasses	AtomisticMolecularDynamics, StructureManipulationModel, AtomicInteractionModel

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
label	atomistic molecular dynamics
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
label	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
label	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
label	behavior model
scopeNote	Unlike LLMs that process text, LBMs focus on "what people do," utilizing reinforcement learning to adapt to dynamic environments.
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.
Formal description
subClassOf	ArtificialIntelligenceModel

Boosting

IRI	https://w3id.org/ssbd/Boosting
Annotations
prefLabel	Boosting
label	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
label	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, SupportVectorMachine, NaiveBayes, DecisionTree

Clustering

IRI	https://w3id.org/ssbd/Clustering
Annotations
prefLabel	Clustering
label	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
label	cognition and learning model
Formal description
subClassOf	ArtificialIntelligenceModel
Subclasses	MachineLearningModel, ProbabilityModel, KnowledgeRepresentation, Logic, PlanningModel, AbductiveReasoningModel, AnalogicalReasoningModel

CollaborativeFiltering

IRI	https://w3id.org/ssbd/CollaborativeFiltering
Annotations
prefLabel	CollaborativeFiltering
label	collaborative filtering
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

ComputerVision

IRI	https://w3id.org/ssbd/ComputerVision
Annotations
prefLabel	ComputerVision
altLabel	MachineVision
label	computer vision
scopeNote
definition	AI system that is able to acquire, understand and use digital images to recognize activities, objects, and images.
Formal description
subClassOf	PerceptionModel
Subclasses	ImageClassification, ObjectDetection, ImageSegmentation, TargetTracking

ContentExtraction

IRI	https://w3id.org/ssbd/ContentExtraction
Annotations
prefLabel	ContentExtraction
label	content extraction
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
label	continuum model
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
label	convolution neural network
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
label	cumulative hypergeometric test
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
label	data based model
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
label	data processing
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	hasParticipant some DataProcessingSoftware

DataProcessingSoftware

IRI	https://w3id.org/emmo/hume#DataProcessingSoftware
Annotations
prefLabel	DataProcessingSoftware
altLabel	DataProcessingApplication
label	data processing software
definition	A software program aimed for data processing.
Formal description
subClassOf	Software
Restrictions	implementsModel some MathematicalModel

DecisionTree

IRI	https://w3id.org/ssbd/DecisionTree
Annotations
prefLabel	DecisionTree
label	decision tree
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
label	deep feed forward network
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
label	deep learning model
scopeNote	Deep learning powers modern AI in image recognition, NLP, and generative models, outperforming traditional algorithms.
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.
Formal description
subClassOf	ArtificialNeuralNetwork
Subclasses	DeepFeedForwardNetwork, GenerativeAdversarialNetwork, ConvolutionNeuralNetwork, SiameseNeuralNetwork, GenerativeAIModel, TransformerAI, RecurrentNeuralNetwork, GraphNeuralNetwork

DimensionalityReduction

IRI	https://w3id.org/ssbd/DimensionalityReduction
Annotations
prefLabel	DimensionalityReduction
label	dimensionality reduction
scopeNote
definition	AI model that transforms high-dimensional datasets into lower-dimensional representations while preserving essential information, mitigating the "curse of dimensionality.
Formal description
subClassOf	MachineLearningModel
Subclasses	Autoencoder, LinearDiscriminantAnalysis, PrincipalComponentAnalysis, TDistributedStochasticNeighborEmbedding

DynamicProgramming

IRI	https://w3id.org/ssbd/DynamicProgramming
Annotations
prefLabel	DynamicProgramming
label	dynamic programming
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
label	electronic model
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
label	ensemble learning model
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
label	expert system
scopeNote
definition	AI system that contains manually inputted rules and data to copy human decision-making abilities.
Formal description
subClassOf	KnowledgeRepresentation

ExtraTreesClassifier

IRI	https://w3id.org/ssbd/ExtraTreesClassifier
Annotations
prefLabel	ExtraTreesClassifier
label	extra trees classifier
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
label	functional model
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.
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.
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
label	generative AI model
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
label	generative adversarial network
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
label	graph based learning model
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
label	graph neural network
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
label	heuristic learning model
scopeNote
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.
Formal description
subClassOf	ReinforcedLearningModel

ImageClassification

IRI	https://w3id.org/ssbd/ImageClassification
Annotations
prefLabel	ImageClassification
label	image classification
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
label	image segmentation
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
label	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
label	knowledge representation
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
label	large language model
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
label	linear discriminant analysis
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
label	logic
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
label	logistic regression model
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
label	low density separation model
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
label	machine learning model
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	EnsembleLearningModel, ReinforcedLearningModel, UnsupervicedLearningModel, SemiSupervicedLearningModel, SupervisedLearningModel, ArtificialNeuralNetwork, DimensionalityReduction

MachineTranslation

IRI	https://w3id.org/ssbd/MachineTranslation
Annotations
prefLabel	MachineTranslation
label	machine translation
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
label	materials model
definition	A solvable set of one Physics Equation and one or more Materials Relations.
Formal description
subClassOf	PhysicsBasedModel
Subclasses	ElectronicModel, AtomisticModel, ContinuumModel, MesoscopicModel

MathematicalModel

IRI	https://w3id.org/emmo/hume#MathematicalModel
Annotations
prefLabel	MathematicalModel
label	mathematical model
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
definition	An analogical model expressed in mathematical language.
Formal description
subClassOf	AnalogicalModel, Information
Subclasses	QSARModel, PhysicsBasedModel, DataBasedModel, ArtificialIntelligenceModel, StatisticalModel

MesoscopicModel

IRI	https://w3id.org/emmo/hume#MesoscopicModel
Annotations
prefLabel	MesoscopicModel
label	mesoscopic model
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
label	model, model
scopeNote	A model is a sign that resembles or imitates an object, in shape, function or by sharing a similar logical structure.
definition	A useful simplified description of a selected part of the world.
Formal description
subClassOf	Sign
Subclasses	AnalogicalModel, FunctionalModel, ResemblanceModel

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
label	modern generative AI model
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
label	Monte Carlo learning model
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
label	Naive Bayes
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
label	natural language classification
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
label	natural language generation
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
label	natural language processing model
definition	An AI model that understands and generates human language.
Formal description
subClassOf	PerceptionModel
Subclasses	NaturalLanguageUnderstanding, NaturalLanguageGeneration

Example

Chatbots

NaturalLanguageUnderstanding

IRI	https://w3id.org/ssbd/NaturalLanguageUnderstanding
Annotations
prefLabel	NaturalLanguageUnderstanding
label	natural language understanding
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	QuestionAnswering, ContentExtraction, MachineTranslation, NaturalLanguageClassification

ObjectDetection

IRI	https://w3id.org/ssbd/ObjectDetection
Annotations
prefLabel	ObjectDetection
label	object detection
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
label	perception model
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
label	physics based model
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	PhysicsEquation, MaterialsModel

PhysicsEquation

IRI	https://w3id.org/emmo/hume#PhysicsEquation
Annotations
prefLabel	PhysicsEquation
label	physics equation
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
label	planning model
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
label	prediction learning model
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, XGBoostRegressor, RandomForest, Boosting

PrincipalComponentAnalysis

IRI	https://w3id.org/ssbd/PrincipalComponentAnalysis
Annotations
prefLabel	PrincipalComponentAnalysis
label	principal component analysis
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
label	probability model
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.
scopeNote	Generalizes from specific observations, identifying patterns to predict outcomes (probabilistic).
definition	AI system based on the probabilistic relationships between variables based on mathematical models.
Formal description
subClassOf	CognitionAndLearningModel

QSARModel

IRI	https://w3id.org/ssbd/QSARModel
Annotations
prefLabel	QSARModel
label	QSAR model
seeAlso	https://www.oecd.org/en/topics/sub-issues/assessment-of-chemicals/quantitative-structure-activity-relationships-project.html
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.
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.
Formal description
subClassOf	MathematicalModel

QuestionAnswering

IRI	https://w3id.org/ssbd/QuestionAnswering
Annotations
prefLabel	QuestionAnswering
label	question answering
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
label	random forest
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
label	recurrent neural network
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
label	regression model
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
label	reinforced learning model
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	DynamicProgramming, MonteCarloLearningModel, HeuristicLearningModel

RemommenderSystem

IRI	https://w3id.org/ssbd/RecommenderSystem
Annotations
prefLabel	RemommenderSystem
altLabel	Recommendation
label	remommender system
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
label	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
label	resemblance model
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).
definition	A model that mimics the spatial or temporal shape of the object.
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
label	self training model
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
label	semi superviced learning model
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	LowDensitySeparationModel, SelfTrainingModel, GraphBasedLearningModel

SiameseNeuralNetwork

IRI	https://w3id.org/ssbd/SiameseNeuralNetwork
Annotations
prefLabel	SiameseNeuralNetwork
label	Siamese neural network
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
label	software, software
definition	All or part of the programs, procedures, rules, and associated documentation of an information processing system.
Formal description
subClassOf	Data
Subclasses	QSARSoftware, Profiler, ComputationalTool, DataProcessingSoftware

StatisticalModel

IRI	https://w3id.org/emmo/hume#StatisticalModel
Annotations
prefLabel	StatisticalModel
label	statistical model
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
label	statistical test
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
label	stepwise regression model
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
label	structure manipulation model
definition	A physics based model that manipulates atomic structures.
Formal description
subClassOf	AtomisticModel

SupervisedLearningModel

IRI	https://w3id.org/ssbd/SupervisedLearningModel
Annotations
prefLabel	SupervisedLearningModel
label	supervised learning model
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, RemommenderSystem, PredictionLearningModel

SupportVectorMachine

IRI	https://w3id.org/ssbd/SupportVectorMachine
Annotations
prefLabel	SupportVectorMachine
altLabel	SVM
label	support vector machine
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
label	t-distributed stochastic neighbor embedding
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
label	target tracking
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
label	text generation
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
label	transformer AI
scopeNote
definition	Deep-learning architecture introduced by Google in 2017 that power modern generative AI like ChatGPT and Gemini.
Formal description
subClassOf	DeepLearningModel
Subclasses	ModernGenerativeAIModel

UnsupervicedLearningModel

IRI	https://w3id.org/ssbd/UnsupervicedLearningModel
Annotations
prefLabel	UnsupervicedLearningModel
label	unsuperviced learning model
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
label	XGBoost regressor
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.
definition	An optimized machine learning algorithm that uses an ensemble of decision trees within a gradient boosting framework to predict continuous numerical values.
Formal description
subClassOf	PredictionLearningModel

Object Properties

hasParticipant

IRI	https://w3id.org/ssbd/hasParticipant
Annotations
prefLabel	hasParticipant
label	has participant
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.
definition	The relation between a process and an object participating to it, i.e. that is relevant to the process itself.
Formal description
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, ObjectProperty, hasProperPart

implementsModel

IRI	https://w3id.org/ssbd/implementsModel
Annotations
prefLabel	implementsModel
label	implements model
scopeNote	Semiotically a software can be seen as an executable sign that stands for the model it implements.
definition	Relates a software to the model it implements.
Formal description
subPropertyOf	ObjectProperty, IrreflexiveProperty, AsymmetricProperty, ObjectProperty, standsFor
Domain	Software
Range	Model

Module: Matter

Classes

AdvancedMaterial

IRI	https://w3id.org/ssbd/AdvancedMaterial
Annotations
prefLabel	AdvancedMaterial
label	advanced material
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
label	amorphous material
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).
definition	A solid lacking a repeating, ordered atomic structure (long-range order).
Formal description
subClassOf	MaterialByStructure

ArtificialMaterial

IRI	https://w3id.org/emmo/hume#ArtificialMaterial
Annotations
prefLabel	ArtificialMaterial
label	artificial material
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.
definition	Any substance engineered or created by humans, often to mimic or improve upon natural materials.
Formal description
subClassOf	MaterialByOrigin
Subclasses	ManufacturedMaterial, AdvancedMaterial

Atom

IRI	https://w3id.org/emmo/hume#Atom
Annotations
prefLabel	Atom
altLabel	ChemicalElement
label	atom
scopeNote	An 'atom' is a 'nucleus' surrounded by an 'electron_cloud', i.e. a quantum system made of one or more bounded electrons.
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.
Formal description
subClassOf	MolecularEntity
Subclasses	BondedAtom, StandaloneAtom, Atom

BiocompatibleMaterial

IRI	https://w3id.org/ssbd/BiocompatibleMaterial
Annotations
prefLabel	BiocompatibleMaterial
label	biocompatible material
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
label	bonded atom
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.
definition	A bonded atom that shares at least one electron to the atom-based entity of which is part of.
Formal description
subClassOf	Atom

CeramicMaterial

IRI	https://w3id.org/emmo/hume#CeramicMaterial
Annotations
prefLabel	CeramicMaterial
altLabel	Ceramic
label	ceramic material
scopeNote	Ceramic materials are hardened by intense heat and typically used from pottery and tiles to advanced electronics and aerospace parts.
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.
Formal description
subClassOf	MaterialByType

ChemicalCompound

IRI	https://w3id.org/emmo/hume#ChemicalCompound
Annotations
prefLabel	ChemicalCompound
label	chemical compound
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
label	chemical entity
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).
definition	The union of ChemicalSubstance and MolecularEntity.
Formal description
subClassOf	Matter
Subclasses	MolecularEntity, ChemicalSubstance, ChemicalEntity

ChemicalSubstance

IRI	https://w3id.org/emmo/hume#ChemicalSubstance
Annotations
prefLabel	ChemicalSubstance
label	chemical substance
seeAlso	https://doi.org/10.1351/goldbook.C01039
scopeNote	A chemical substance is always composed of more than one molecular entity. It lays in the continuum or mesoscopic domain.
definition	Matter of constant composition best characterized by the entities (molecules, formula units, atoms) it is composed of.
Formal description
subClassOf	ChemicalEntity, Substance
Subclasses	ElementalSubstance, ChemicalCompound, ChemicalSubstance

CompactMaterial

IRI	https://w3id.org/emmo/hume#CompactMaterial
Annotations
prefLabel	CompactMaterial
label	compact material
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
label	composite material
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
label	condensed 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.
definition	Solid or liquid matter.
Formal description
subClassOf	StateOfMatter
Subclasses	Liquid, Solid

ContinuumSubstance

IRI	https://w3id.org/emmo/hume#ContinuumSubstance
Annotations
prefLabel	ContinuumSubstance
label	continuum substance
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.
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
Formal description
subClassOf	Substance
Subclasses	Mixture, StateOfMatter, PhaseOfMatter

CrystallineMaterial

IRI	https://w3id.org/emmo/hume#CrystallineMaterial
Annotations
prefLabel	CrystallineMaterial
label	crystalline material
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
label	electronic material
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
label	elemental substance
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
label	energy material
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
label	fluid
definition	A continuum that has no fixed shape and yields easily to external pressure.
Formal description
subClassOf	StateOfMatter
Subclasses	Liquid, Gas, Plasma

Example

Gas, liquid, plasma,

Gas

IRI	https://w3id.org/emmo/hume#Gas
Annotations
prefLabel	Gas
label	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
label	granular material
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
label	inorganic compound
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
label	ion atom
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
label	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
label	macro molecule
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
label	magnetic material
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
label	manufactured material
Formal description
subClassOf	ArtificialMaterial

Material

IRI	https://w3id.org/emmo/hume#Material
Annotations
prefLabel	Material
label	material
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.
definition	The class of individuals standing for an amount of ordinary matter substance.
Formal description
subClassOf	Substance
Subclasses	MaterialByCompactness, MaterialByFunction, MaterialBySize, MaterialByOrigin, MaterialByClassicalMaterialsScience, MaterialByForceResponse

MaterialByClassicalMaterialsScience

IRI	https://w3id.org/emmo/hume#MaterialByClassicalMaterialsScience
Annotations
prefLabel	MaterialByClassicalMaterialsScience
label	material by classical materials science
Formal description
subClassOf	Material
Subclasses	MaterialByType, MaterialByStructure

MaterialByCompactness

IRI	https://w3id.org/emmo/hume#MaterialByCompactness
Annotations
prefLabel	MaterialByCompactness
label	material by compactness
Formal description
subClassOf	Material
Subclasses	GranularMaterial, CompactMaterial

MaterialByForceResponse

IRI	https://w3id.org/emmo/hume#MaterialByForceResponse
Annotations
prefLabel	MaterialByForceResponse
label	material by force response
Formal description
subClassOf	Material

MaterialByFunction

IRI	https://w3id.org/emmo/hume#MaterialByFunction
Annotations
prefLabel	MaterialByFunction
label	material by function
Formal description
subClassOf	Material
Subclasses	ElectronicMaterial, BiocompatibleMaterial, AdvancedMaterial, MagneticMaterial, EnergyMaterial, StructuralMaterial, OpticalMaterial

MaterialByOrigin

IRI	https://w3id.org/emmo/hume#MaterialByOrigin
Annotations
prefLabel	MaterialByOrigin
label	material by origin
Formal description
subClassOf	Material
Subclasses	ArtificialMaterial, NaturalMaterial

MaterialBySize

IRI	https://w3id.org/emmo/hume#MaterialBySize
Annotations
prefLabel	MaterialBySize
label	material by size
Formal description
subClassOf	Material
Subclasses	NanoMaterial

MaterialByStructure

IRI	https://w3id.org/emmo/hume#MaterialByStructure
Annotations
prefLabel	MaterialByStructure
label	material by structure
Formal description
subClassOf	MaterialByClassicalMaterialsScience
Subclasses	AmorphousMaterial, CrystallineMaterial

MaterialByType

IRI	https://w3id.org/emmo/hume#MaterialByType
Annotations
prefLabel	MaterialByType
label	material by type
definition	Categorisation of matter by its type.
Formal description
subClassOf	MaterialByClassicalMaterialsScience
Subclasses	CompositeMaterial, MetallicMaterial, CeramicMaterial, PolymericMaterial

MesoscopicSubstance

IRI	https://w3id.org/emmo/hume#MesoscopicSubstance
Annotations
prefLabel	MesoscopicSubstance
label	mesoscopic 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.
definition	A matter that is not a particulate matter and that does not fullfill the criteria of being a continuum substance.
Formal description
subClassOf	Substance

Example

nanoparticle, quantum dot, carbon nanotupe

MetallicMaterial

IRI	https://w3id.org/emmo/hume#MetallicMaterial
Annotations
prefLabel	MetallicMaterial
label	metallic material
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.
definition	Inorganic substance, consisting of one or more metallic elements.
Formal description
subClassOf	MaterialByType

Mixture

IRI	https://w3id.org/emmo/hume#Mixture
Annotations
prefLabel	Mixture
label	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
label	molecular entity
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,
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.
Formal description
subClassOf	ChemicalEntity
Subclasses	Atom, Molecule, PolyAtomicEntity, 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
label	molecule
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).
definition	An atom-based state defined by an exact number of e-bonded atomic species and an electron cloud made of the shared electrons.
Formal description
subClassOf	MolecularEntity
Subclasses	MacroMolecule, SmallMolecule, Protein

Example

H₂0, C₆H₁₂O₆, CH₄

NanoComposite

IRI	https://w3id.org/ssbd/NanoComposite
Annotations
prefLabel	NanoComposite
label	nano composite
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
label	nano fiber
scopeNote	Nanofibers are often considered to be 1-dimensional nanomaterials.
definition	A material with two dimensions in the range of 1-100 nm.
Formal description
subClassOf	NanoObject
Subclasses	NanoTube, NanoRod

NanoMaterial

IRI	https://w3id.org/emmo/hume#NanoMaterial
Annotations
prefLabel	NanoMaterial
label	nano material
scopeNote	The above definition comes from ISO 80004-1:2023.
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.
Formal description
subClassOf	MaterialBySize
Subclasses	NanoObject, NanoStructuredMaterial

NanoObject

IRI	https://w3id.org/ssbd/NanoObject
Annotations
prefLabel	NanoObject
label	nano object
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
label	nano particle
scopeNote	Nanoparticles are often considered to be 0-dimensional nanomaterials.
definition	A material with all dimensions in the range of 1-100 nm.
Formal description
subClassOf	NanoObject

NanoPlate

IRI	https://w3id.org/ssbd/NanoPlate
Annotations
prefLabel	NanoPlate
label	nano plate
scopeNote	Nanoplates are often considered to be 2-dimensional nanomaterials.
definition	A material with one dimension in the range of 1-100 nm.
Formal description
subClassOf	NanoObject

NanoRod

IRI	https://w3id.org/ssbd/NanoRod
Annotations
prefLabel	NanoRod
label	nano rod
definition	A solid nanofiber.
Formal description
subClassOf	NanoFiber

NanoStructuredMaterial

IRI	https://w3id.org/ssbd/NanoStructuredMaterial
Annotations
prefLabel	NanoStructuredMaterial
label	nano structured material
scopeNote	Nanostructured materials are considered to be 3-dimensional nanomaterials.
definition	A material with at least one physically or chemically distinct region with at least one dimension in the range of 1-100 nm.
Formal description
subClassOf	NanoMaterial
Subclasses	NanoComposite

NanoTube

IRI	https://w3id.org/ssbd/NanoTube
Annotations
prefLabel	NanoTube
label	nano tube
definition	A hollow nanofiber.
Formal description
subClassOf	NanoFiber

NaturalMaterial

IRI	https://w3id.org/emmo/hume#NaturalMaterial
Annotations
prefLabel	NaturalMaterial
label	natural material
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
label	neutral atom
definition	A standalone atom that has no net charge.
Formal description
subClassOf	StandaloneAtom

OpticalMaterial

IRI	https://w3id.org/ssbd/OpticalMaterial
Annotations
prefLabel	OpticalMaterial
label	optical material
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
label	organic compound
seeAlso	https://en.wikipedia.org/wiki/Organic_compound
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.
definition	A chemical compound containing carbon atoms.
Formal description
subClassOf	ChemicalCompound

PhaseOfMatter

IRI	https://w3id.org/emmo/hume#PhaseOfMatter
Annotations
prefLabel	PhaseOfMatter
altLabel	Phase
label	phase of matter
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.
definition	A matter object throughout which all physical properties of a material are essentially uniform.
Formal description
subClassOf	ContinuumSubstance

Plasma

IRI	https://w3id.org/emmo/hume#Plasma
Annotations
prefLabel	Plasma
label	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
label	poly atomic entity
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
label	polymeric material
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
label	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
label	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
label	small molecule
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
label	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
label	standalone atom
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
label	state of matter
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.
definition	A superclass made as the disjoint union of all the form under which matter can exist.
Formal description
subClassOf	ContinuumSubstance
Subclasses	CondensedMatter, Fluid

StructuralMaterial

IRI	https://w3id.org/ssbd/StructuralMaterial
Annotations
prefLabel	StructuralMaterial
label	structural material
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
label	substance
definition	A matter entity characterised by the fact that it possesses some homogeneous properties or identification criteria.
Formal description
subClassOf	Matter
Subclasses	Material, ChemicalSubstance, ContinuumSubstance, 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.