@prefix : . @prefix owl: . @prefix rdf: . @prefix xml: . @prefix xsd: . @prefix rdfs: . @base . rdf:type owl:Ontology ; owl:versionIRI ; owl:imports ; "The CHEMINF module of SSbD Core Ontology providing a taxonomy for chemical descriptors."@en ; "CHEMINF terms"@en ; """This module is a part of the [SSbD Core Ontology](https://ssbd-ontology.github.io/core/widoco/index-en.html).A *descriptor* or *indicator* is a property that provides information about the state of a system. It simplifies complex realities into measurable values that can guide decisions. A service for browsing and searching CHEMINF can be found [here](https://ontobee.org/ontology/CHEMINF?iri=http://semanticscience.org/resource/CHEMINF_000123)."""@en . ################################################################# # Annotation properties ################################################################# ### http://purl.obolibrary.org/obo/IAO_0000111 rdf:type owl:AnnotationProperty . ### http://purl.obolibrary.org/obo/IAO_0000112 rdf:type owl:AnnotationProperty . ### http://purl.obolibrary.org/obo/IAO_0000114 rdf:type owl:AnnotationProperty . ### http://purl.obolibrary.org/obo/IAO_0000115 rdf:type owl:AnnotationProperty . ### http://purl.obolibrary.org/obo/IAO_0000116 rdf:type owl:AnnotationProperty . ### http://purl.obolibrary.org/obo/IAO_0000117 rdf:type owl:AnnotationProperty . ### http://purl.obolibrary.org/obo/IAO_0000118 rdf:type owl:AnnotationProperty . ### http://purl.obolibrary.org/obo/IAO_0000119 rdf:type owl:AnnotationProperty . ### http://purl.org/dc/terms/abstract rdf:type owl:AnnotationProperty . ### http://purl.org/dc/terms/creator rdf:type owl:AnnotationProperty . ### http://purl.org/dc/terms/date rdf:type owl:AnnotationProperty . ### http://purl.org/dc/terms/source rdf:type owl:AnnotationProperty . ### http://purl.org/dc/terms/title rdf:type owl:AnnotationProperty . ### http://purl.org/ontology/bibo/doi rdf:type owl:AnnotationProperty . ### http://www.geneontology.org/formats/oboInOwl#hasAlternativeId rdf:type owl:AnnotationProperty . ### http://www.geneontology.org/formats/oboInOwl#hasOBONamespace rdf:type owl:AnnotationProperty . ### http://www.semanticweb.org/ontologies/cheminf.owl#short_name rdf:type owl:AnnotationProperty . ### http://www.w3.org/2004/02/skos/core#altLabel rdf:type owl:AnnotationProperty . ### http://www.w3.org/2004/02/skos/core#definition rdf:type owl:AnnotationProperty . ### http://www.w3.org/2004/02/skos/core#prefLabel rdf:type owl:AnnotationProperty . ### https://w3id.org/widoco/vocab#introduction rdf:type owl:AnnotationProperty . ################################################################# # Object Properties ################################################################# ### http://purl.obolibrary.org/obo/IAO_0000136 rdf:type owl:ObjectProperty ; "This document is about information artifacts and their representations"@en ; ; "A (currently) primitive relation that relates an information artifact to an entity."@en ; """7/6/2009 Alan Ruttenberg. Following discussion with Jonathan Rees, and introduction of \"mentions\" relation. Weaken the is_about relationship to be primitive. We will try to build it back up by elaborating the various subproperties that are more precisely defined. Some currently missing phenomena that should be considered \"about\" are predications - \"The only person who knows the answer is sitting beside me\" , Allegory, Satire, and other literary forms that can be topical without explicitly mentioning the topic."""@en ; "person:Alan Ruttenberg"@en ; "Smith, Ceusters, Ruttenberg, 2000 years of philosophy"@en ; rdfs:label "is about"@en ; "isAbout"@en . ### http://purl.obolibrary.org/obo/RO_0000056 rdf:type owl:ObjectProperty ; "participates in"@en ; "this blood clot participates in this blood coagulation"@en , "this input material (or this output material) participates in this process"@en , "this investigator participates in this investigation"@en ; "a relation between a continuant and a process, in which the continuant is somehow involved in the process"@en ; "participates_in"@en ; "OBO_REL:0000020" ; "relationship" ; rdfs:label "participates in"@en , "participates_in"@en ; "participatesIn"@en . ################################################################# # Data properties ################################################################# ### http://semanticscience.org/resource/CHEMINF_000012 rdf:type owl:DatatypeProperty ; rdfs:label "has value"@en ; "hasValue"@en . ################################################################# # Classes ################################################################# ### http://purl.obolibrary.org/obo/CHEBI_23367 rdf:type owl:Class ; rdfs:subClassOf ; "CHEBI:23367" ; "Molecular entity"@en ; "MolecularEntity"@en . ### http://purl.obolibrary.org/obo/CHEBI_33250 rdf:type owl:Class ; rdfs:subClassOf ; "CHEBI:33250" ; rdfs:label "atom"@en ; "Atom"@en . ### http://purl.obolibrary.org/obo/CHEBI_36357 rdf:type owl:Class ; rdfs:subClassOf ; "CHEBI:36357" ; "Polyatomic entity"@en ; "PolyatomicEntity"@en . ### http://semanticscience.org/resource/CHEMINF_000000 rdf:type owl:Class ; "CHEBI:24431" , "obo:24431" ; rdfs:label "chemical entity"@en ; "A chemical entity is any molecular entity or chemical substance."@en ; "ChemicalEntity"@en . ### http://semanticscience.org/resource/CHEMINF_000001 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "molar refractivity"@en ; "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."@en ; "MolarRefractivity"@en . ### http://semanticscience.org/resource/CHEMINF_000002 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "atomic polarizability sum"@en ; "atomic polarizability sum is the sum of the atomic polarizabilities (including implicit hydrogens)."@en ; "AtomicPolarizabilitySum"@en . ### http://semanticscience.org/resource/CHEMINF_000003 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "partial positive surface area"@en ; "PPSA-1"@en ; "sum of surface area on positive parts of molecule"@en ; "PartialPositiveSurfaceArea"@en . ### http://semanticscience.org/resource/CHEMINF_000004 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "PPSA-2"@en ; "PPSA-2"@en ; "partial positive surface area * total positive charge on the molecule"@en ; "PPSAMinus2"@en . ### http://semanticscience.org/resource/CHEMINF_000005 rdf:type owl:Class ; rdfs:subClassOf ; "RS stereochemical descriptor"@en ; "RSStereochemicalDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000006 rdf:type owl:Class ; rdfs:subClassOf ; owl:disjointWith ; "R stereochemical descriptor"@en ; "RStereochemicalDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000007 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "canonical SMILES descriptor"@en ; "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."@en ; "CanonicalSMILESDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000008 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "charge weighted partial positive surface area"@en ; "PPSA-3"@en ; "charge weighted partial positive surface area"@en ; "ChargeWeightedPartialPositiveSurfaceArea"@en . ### http://semanticscience.org/resource/CHEMINF_000010 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ] ; rdfs:label "atomic order"@en ; "Atomic order is an atomic descriptor that specifies the ordinal position of an atom."@en ; "AtomicOrder"@en . ### http://semanticscience.org/resource/CHEMINF_000011 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "partial negative surface area"@en ; "PNSA-1"@en ; "sum of surface area on negative parts of molecule"@en ; "PartialNegativeSurfaceArea"@en . ### http://semanticscience.org/resource/CHEMINF_000015 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "PNSA-2"@en ; "PNSA-2"@en ; "partial negative surface area * total negative charge on the molecule"@en ; "PNSAMinus2"@en . ### http://semanticscience.org/resource/CHEMINF_000016 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "energetic descriptor"@en ; "An energetic descriptor is a chemical descriptor which captures information about some aspect of the energetic behaviour of a chemical entity."@en ; "EnergeticDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000018 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "SMILES descriptor"@en ; "A SMILES descriptor is a structure descriptor that denotes a molecular structure as a graph."@en ; "SMILESDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000019 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "SMARTS descriptor"@en ; "A SMARTS descriptor is a molecular structure descriptor that conforms to the SMARTS specification."@en ; "SMARTSDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000025 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "physical descriptor"@en ; "A physical descriptor is a chemical descriptor which describes some physical property (quality or disposition) of a chemical entity."@en ; "PhysicalDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000027 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "stereochemical descriptor"@en ; "A stereochemical descriptor is a chemical descriptor which describes some aspect of the three dimensional structure of a chemical entity."@en ; "StereochemicalDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000032 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "isomeric SMILES descriptor"@en ; "an isomeric SMILES descriptor is a SMILES descriptor that written with isotopic and chiral specifications."@en ; "IsomericSMILESDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000034 rdf:type owl:Class ; rdfs:subClassOf ; "S stereochemical descriptor"@en ; "SStereochemicalDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000041 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "positional descriptor"@en ; "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."@en ; "PositionalDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000042 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "molecular formula"@en ; "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."@en ; "MolecularFormula"@en . ### http://semanticscience.org/resource/CHEMINF_000043 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "molecular entity name"@en ; "An information entity about a molecular entity which serves to name that molecular entity."@en ; "MolecularEntityName"@en . ### http://semanticscience.org/resource/CHEMINF_000044 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "preferred name"@en ; "A preferred name is a molecular entity name which is preferred, or recommended, for usage in textual annotations referring to that molecular entity."@en ; "PreferredName"@en . ### http://semanticscience.org/resource/CHEMINF_000046 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "zagreb index"@en ; "The sum of the squared atom degrees of all heavy atoms."@en ; "ZagrebIndex"@en . ### http://semanticscience.org/resource/CHEMINF_000048 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; "+/- stereochemical descriptor"@en ; "PlusMinusStereochemicalDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000049 rdf:type owl:Class ; rdfs:subClassOf ; owl:disjointWith ; "+ stereochemical descriptor"@en ; "PlusStereochemicalDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000050 rdf:type owl:Class ; rdfs:subClassOf ; "- stereochemical descriptor"@en ; "MinusStereochemicalDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000051 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; "DL stereochemical descriptor"@en ; "DLStereochemicalDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000052 rdf:type owl:Class ; rdfs:subClassOf ; owl:disjointWith ; "D stereochemical descriptor"@en ; "DStereochemicalDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000053 rdf:type owl:Class ; rdfs:subClassOf ; "L stereochemical descriptor"@en ; "LStereochemicalDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000055 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "chemical connectivity table"@en ; "A chemical connectivity table is a structure descriptor which consists of a connection table representing bonds between atoms in a molecular entity."@en ; "ChemicalConnectivityTable"@en . ### http://semanticscience.org/resource/CHEMINF_000056 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "aromaticity descriptor"@en ; "An aromaticity descriptor is a chemical descriptor which indicates the aromaticity of a molecular entity."@en ; "AromaticityDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000057 rdf:type owl:Class ; rdfs:subClassOf ; ; "2017-02-09T14:29:12+00:00"^^xsd:dateTime ; rdfs:label "file"@en , "melt mass flow rate"@en ; "File"@en , "MeltMassFlowRate"@en . ### http://semanticscience.org/resource/CHEMINF_000058 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "MOLfile"@en ; "A MOLfile is a file which contains a MOLfile encoding of a chemical structure representation. It is the concretization of a MOLfile descriptor."@en ; "MOLfile"@en . ### http://semanticscience.org/resource/CHEMINF_000059 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "InChIKey"@en ; "InChIKey"@en . ### http://semanticscience.org/resource/CHEMINF_000060 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "dimensional extent descriptor"@en ; "A dimensional extent descriptor is a physical property descriptor which describes some measurable length, area or volume aspect of a chemical entity."@en ; "DimensionalExtentDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000061 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "identifying descriptor"@en ; "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."@en ; "IdentifyingDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000062 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "bond order descriptor"@en ; "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)."@en ; "BondOrderDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000064 rdf:type owl:Class ; rdfs:subClassOf ; "BODO:Descriptor" ; rdfs:comment "NOTE: QSAR descriptors are often just called 'chemical descriptor' or 'molecular descriptor' in the cheminformatics community."@en ; rdfs:label "QSAR descriptor"@en ; "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."@en ; "QSARDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000068 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "functional group descriptor"@en ; "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."@en ; "FunctionalGroupDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000078 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "neutron count"@en ; "The (integer) number of neutrons in the atoms nucleus."@en ; "NeutronCount"@en . ### http://semanticscience.org/resource/CHEMINF_000079 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "proton count"@en ; "The (integer) number of protons in the atoms nucleus."@en ; "ProtonCount"@en . ### http://semanticscience.org/resource/CHEMINF_000080 rdf:type owl:Class ; rdfs:subClassOf ; "Cis-trans stereochemical descriptor"@en , "Descriptors which show the relationship between two ligands attached to separate atoms that are connected by a double bond or are contained in a ring. The two ligands are said to be located cis to each other if they lie on the same side of a plane. If they are on opposite sides, their relative position is described as trans. The appropriate reference plane of a double bond is perpendicular to that of the relevant s-bonds and passes through the double bond.[source:IUPAC Gold Book - http://goldbook.iupac.org/C01092.html]"@en ; "CisMinustransStereochemicalDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000081 rdf:type owl:Class ; rdfs:subClassOf ; "Cis stereochemical descriptor"@en ; "CisStereochemicalDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000082 rdf:type owl:Class ; rdfs:subClassOf ; "Trans stereochemical descriptor"@en ; "TransStereochemicalDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000083 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; "Mass descriptor"@en ; "MassDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000084 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; "Atomic mass descriptor"@en ; "AtomicMassDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000085 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "structural descriptor"@en ; "A structural descriptor is a chemical descriptor which is about some aspect of the molecular structure (composition) of a chemical entity."@en ; "StructuralDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000087 rdf:type owl:Class ; rdfs:subClassOf ; "Electronic descriptor"@en ; "ElectronicDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000088 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; "The mass of a molecule calculated according to some assumption about the isotopic identity of the atoms constituting it." ; "Person: Colin Batchelor" ; "Molecular mass descriptor"@en ; "MolecularMassDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000090 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "atomic degree"@en ; "The integer number of non-H substituents of an atom."@en ; "AtomicDegree"@en . ### http://semanticscience.org/resource/CHEMINF_000092 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "topological descriptor"@en ; "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."@en ; "TopologicalDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000093 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "geometric descriptor"@en ; "A geometric descriptor is a descriptor that concerns information about size, shape, and relative position."@en ; "GeometricDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000094 rdf:type owl:Class ; rdfs:subClassOf ; "Charge delocalization descriptor"@en ; "ChargeDelocalizationDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000095 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "hybridization descriptor"@en ; "A hybridization descriptor is a chemical descriptor that is about the hybridization of atomic orbitals in a molecular entity."@en ; "HybridizationDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000096 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "atomic valence"@en ; "Atomic valence is an atomic descriptor that specifies the maximum number of univalent atoms (originally hydrogen or chlorine atoms) which may combine with an atom of the element under consideration, or with a fragment, or for which an atom of this element can be substituted [source: IUPAC Gold Book - http://goldbook.iupac.org/V06588.html]"@en ; "AtomicValence"@en . ### http://semanticscience.org/resource/CHEMINF_000097 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "atomic hardness descriptor"@en ; "An atomic hardness descriptor is an atomic descriptor that estimates the difference between the ionization potential and the electron affinity of a given atom."@en ; "AtomicHardnessDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000099 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "atomic softness descriptor"@en ; "An atomic softness descriptor is an atomic descriptor which is about the charge delocalizing ability of a given atom."@en ; "AtomicSoftnessDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000104 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "molecular QSAR descriptor"@en ; "A molecular QSAR descriptor is a OSAR descriptor which gives a quantitative value to some aspect of a molecular entity."@en ; "MolecularQSARDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000105 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "cycle basis"@en ; "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."@en ; "CycleBasis"@en . ### http://semanticscience.org/resource/CHEMINF_000106 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "systematic name"@en ; "A systematic name is a molecular entity name which is formulated systematically from the structure of the molecular entity."@en ; "SystematicName"@en . ### http://semanticscience.org/resource/CHEMINF_000107 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "IUPAC name"@en ; "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)."@en ; "IUPACName"@en . ### http://semanticscience.org/resource/CHEMINF_000109 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "trivial name"@en ; "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."@en ; "TrivialName"@en . ### http://semanticscience.org/resource/CHEMINF_000110 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "fused cycles"@en ; "The fused cycles in a molecular structure are those cycles from the cycle basis which share at least one bond."@en ; "FusedCycles"@en . ### http://semanticscience.org/resource/CHEMINF_000112 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "atomic QSAR descriptor"@en ; "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."@en ; "AtomicQSARDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000113 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "InChI descriptor"@en ; "An InChI descriptor is a structure descriptor which conforms to the InChI format specification."@en ; "InChIDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000114 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "MOLfile descriptor"@en ; "A MOLfile descriptor is a structure descriptor which conforms to the MOLfile format specification."@en ; "MOLfileDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000116 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "atomic connectivity index"@en ; "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)."@en ; "AtomicConnectivityIndex"@en . ### http://semanticscience.org/resource/CHEMINF_000117 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "Wiener path number"@en ; "Half the sum of all the distance matrix entries, topological index of atom-atom distances."@en ; "WienerPathNumber"@en . ### http://semanticscience.org/resource/CHEMINF_000118 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "formal charge descriptor"@en ; """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]"""@en ; "FormalChargeDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000119 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "partial charge descriptor"@en ; "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]"@en ; "PartialChargeDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000122 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "electronegativity descriptor"@en ; "An electronegativity descriptor is a chemical descriptor that is about the electronegativity quality of an atom."@en ; "ElectronegativityDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000123 rdf:type owl:Class ; rdfs:subClassOf [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "chemical descriptor"@en ; "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."@en ; "ChemicalDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000130 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "bond multiplicity descriptor"@en ; "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."@en ; "BondMultiplicityDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000131 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "charge descriptor"@en ; "A charge descriptor is a chemical descriptor which indicates the charge of a chemical entity."@en ; "ChargeDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000132 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "bond length descriptor"@en ; "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."@en ; "BondLengthDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000136 rdf:type owl:Class ; rdfs:subClassOf ; "Constitutional descriptor"@en ; "ConstitutionalDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000137 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "Wiener polarity number descriptor"@en ; "Half the sum of all the distance matrix entries with a value of 3"@en ; "WienerPolarityNumberDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000140 rdf:type owl:Class ; rdfs:subClassOf ; "PubChem compound identifier (CID)"@en ; "PubChemCompoundIdentifier(CID)"@en . ### http://semanticscience.org/resource/CHEMINF_000141 rdf:type owl:Class ; rdfs:subClassOf ; "PubChem substance identifier (SID)"@en ; "PubChemSubstanceIdentifier(SID)"@en . ### http://semanticscience.org/resource/CHEMINF_000146 rdf:type owl:Class ; rdfs:subClassOf ; "Topological surface area descriptor"@en ; "TopologicalSurfaceAreaDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000149 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "generic SMILES descriptor"@en ; "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)."@en ; "GenericSMILESDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000152 rdf:type owl:Class ; rdfs:subClassOf ; "Topological polar surface area descriptor"@en ; "TopologicalPolarSurfaceAreaDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000153 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "charge weighted partial negative surface area"@en ; "PNSA-3"@en ; "charge weighted partial negative surface area"@en ; "ChargeWeightedPartialNegativeSurfaceArea"@en . ### http://semanticscience.org/resource/CHEMINF_000154 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "DPSA-1"@en ; "DPSA-1"@en ; "difference of PPSA-1 and PNSA-1"@en ; "DPSAMinus1"@en . ### http://semanticscience.org/resource/CHEMINF_000155 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "DPSA-2"@en ; "DPSA-2"@en ; "difference of FPSA-2 and PNSA-2"@en ; "DPSAMinus2"@en . ### http://semanticscience.org/resource/CHEMINF_000156 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "DPSA-3"@en ; "DPSA-3"@en ; "difference of PPSA-3 and PNSA-3"@en ; "DPSAMinus3"@en . ### http://semanticscience.org/resource/CHEMINF_000157 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "FPSA-1"@en ; "FPSA-1"@en ; "PPSA-1 / total molecular surface area"@en ; "FPSAMinus1"@en . ### http://semanticscience.org/resource/CHEMINF_000158 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "FPSA-2"@en ; "FPSA-2"@en ; "PPSA-2 / total molecular surface area"@en ; "FPSAMinus2"@en . ### http://semanticscience.org/resource/CHEMINF_000159 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "FPSA-3"@en ; "FPSA-3"@en ; "PPSA-3 / total molecular surface area"@en ; "FPSAMinus3"@en . ### http://semanticscience.org/resource/CHEMINF_000160 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "FNSA-1"@en ; "FNSA-1"@en ; "PNSA-1 / total molecular surface area"@en ; "FNSAMinus1"@en . ### http://semanticscience.org/resource/CHEMINF_000161 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "FNSA-2"@en ; "FNSA-2"@en ; "PNSA-2 / total molecular surface area"@en ; "FNSAMinus2"@en . ### http://semanticscience.org/resource/CHEMINF_000162 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "FNSA-3"@en ; "FNSA-3"@en ; "PNSA-3 / total molecular surface area"@en ; "FNSAMinus3"@en . ### http://semanticscience.org/resource/CHEMINF_000163 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "WPSA-1"@en ; "WPSA-1"@en ; "PPSA-1 * total molecular surface area / 1000"@en ; "WPSAMinus1"@en . ### http://semanticscience.org/resource/CHEMINF_000164 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "WPSA-2"@en ; "WPSA-2"@en ; "PPSA-2 * total molecular surface area /1000"@en ; "WPSAMinus2"@en . ### http://semanticscience.org/resource/CHEMINF_000165 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "WPSA-3"@en ; "WPSA-3"@en ; "PPSA-3 * total molecular surface area /1000"@en ; "WPSAMinus3"@en . ### http://semanticscience.org/resource/CHEMINF_000166 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "WNSA-1"@en ; "WNSA-1"@en ; "PNSA-1 * total molecular surface area /1000"@en ; "WNSAMinus1"@en . ### http://semanticscience.org/resource/CHEMINF_000167 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "WNSA-2"@en ; "WNSA-2"@en ; "PNSA-2 * total molecular surface area /1000"@en ; "WNSAMinus2"@en . ### http://semanticscience.org/resource/CHEMINF_000168 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "WNSA-3"@en ; "WNSA-3"@en ; "PNSA-3 * total molecular surface area /1000"@en ; "WNSAMinus3"@en . ### http://semanticscience.org/resource/CHEMINF_000169 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "relative positive charge"@en ; "RPCG"@en ; "most positive charge / total positive charge"@en ; "RelativePositiveCharge"@en . ### http://semanticscience.org/resource/CHEMINF_000170 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "relative negative charge"@en ; "RNCG"@en ; "most negative charge / total negative charge"@en ; "RelativeNegativeCharge"@en . ### http://semanticscience.org/resource/CHEMINF_000171 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "relative positive charge surface area"@en ; "RPCS"@en ; "most positive surface area * RPCG"@en ; "RelativePositiveChargeSurfaceArea"@en . ### http://semanticscience.org/resource/CHEMINF_000172 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "relative negative charge surface area"@en ; "RNCS"@en ; "most negative surface area * RNCG"@en ; "RelativeNegativeChargeSurfaceArea"@en . ### http://semanticscience.org/resource/CHEMINF_000173 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "THSA"@en ; "sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2"@en ; "THSA"@en . ### http://semanticscience.org/resource/CHEMINF_000174 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "TPSA"@en ; "sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2"@en ; "TPSA"@en . ### http://semanticscience.org/resource/CHEMINF_000175 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "RHSA"@en ; "THSA / total molecular surface area"@en ; "RHSA"@en . ### http://semanticscience.org/resource/CHEMINF_000176 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "RPSA"@en ; "TPSA / total molecular surface area"@en ; "RPSA"@en . ### http://semanticscience.org/resource/CHEMINF_000177 rdf:type owl:Class ; rdfs:subClassOf ; "Collection of 3D coordinates"@en ; "CollectionOf3DCoordinates"@en . ### http://semanticscience.org/resource/CHEMINF_000178 rdf:type owl:Class ; rdfs:subClassOf ; "Collection of 3D atomic coordinates"@en ; "CollectionOf3DAtomicCoordinates"@en . ### http://semanticscience.org/resource/CHEMINF_000179 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "molecular polarizability"@en ; "BPol"@en ; "Sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)"@en ; "MolecularPolarizability"@en . ### http://semanticscience.org/resource/CHEMINF_000180 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "fragment complexity descriptor"@en ; "FragmentComplexity"@en ; "defined as @cdk.cite{Nilakantan06}"@en ; "FragmentComplexityDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000181 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; "Vertex adjacency matrix descriptor"@en ; "VertexAdjacencyMatrixDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000182 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "Petitjean Topological Shape Index"@en ; "A measure of the anisotropy in a molecule (as per Petitjean et al)"@en ; "PetitjeanTopologicalShapeIndex"@en . ### http://semanticscience.org/resource/CHEMINF_000183 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "Petitjean Geometric Shape Index"@en ; "A measure of the anisotropy in a molecule (as per Bath et al)"@en ; "PetitjeanGeometricShapeIndex"@en . ### http://semanticscience.org/resource/CHEMINF_000184 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "Petitjean number"@en ; "petitjeanNumber"@en ; "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 ."@en ; "PetitjeanNumber"@en . ### http://semanticscience.org/resource/CHEMINF_000185 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "Petitjean Shape Index"@en ; "petitjeanShapeIndex"@en ; "A measure of the anisotropy in a molecule"@en ; "PetitjeanShapeIndex"@en . ### http://semanticscience.org/resource/CHEMINF_000186 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "XLogP descriptor"@en ; "XLogP"@en ; "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."@en ; "XLogPDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000187 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "MLogP descriptor"@en ; "MannholdLogP"@en ; "A LogP descriptor based on a simple equation using the number of carbons and hetero atoms."@en ; "MLogPDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000188 rdf:type owl:Class ; rdfs:subClassOf ; "Maximal ratio of length to breadth descriptor"@en ; "MaximalRatioOfLengthToBreadthDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000189 rdf:type owl:Class ; rdfs:subClassOf ; "A descriptor characterizing the ratio of the length to the breadth of a given entity." ; "Ratio of length to breadth descriptor"@en ; "RatioOfLengthToBreadthDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000190 rdf:type owl:Class ; rdfs:subClassOf ; "Minimal ratio of length to breadth descriptor"@en ; "MinimalRatioOfLengthToBreadthDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000191 rdf:type owl:Class ; rdfs:subClassOf ; """An ionization energy descriptor is a descriptor that describes the minimum amount of energy required to remove an electron (to an infinite distance) from an atom or molecule in a gaseous state. X + energy → X+ + e- The term 'ionization potential' has historically been used but is now no longer recommended. """ ; "ionization energy" , "ionization enthalpy" , "ionization potential" ; "Ionization energy descriptor"@en ; "IonizationEnergyDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000192 rdf:type owl:Class ; rdfs:subClassOf ; "EccentricConnectivityIndex"@en ; "Eccentric connectivity index descriptor"@en ; "EccentricConnectivityIndexDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000193 rdf:type owl:Class ; rdfs:subClassOf ; "Equilibrium constant"@en ; "EquilibriumConstant"@en . ### http://semanticscience.org/resource/CHEMINF_000194 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "acid dissociation constant"@en ; "Ka"@en ; "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."@en ; "AcidDissociationConstant"@en . ### http://semanticscience.org/resource/CHEMINF_000195 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "pKa"@en ; "pKa"@en ; "the logarithmic measure of the acid dissociation constant (Ka)"@en ; "PKa"@en . ### http://semanticscience.org/resource/CHEMINF_000198 rdf:type owl:Class ; rdfs:subClassOf ; "A molecular weight descriptor calculated by a relevant module of the Pipeline Pilot software tool. " ; "Molecular weight calculated by pipeline pilot"@en ; "MolecularWeightCalculatedByPipelinePilot"@en . ### http://semanticscience.org/resource/CHEMINF_000199 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "absolute SMILES descriptor"@en ; "An absolute SMILES descriptor is an isomeric SMILES descriptor that is produced using a canonicalization algorithm. "@en ; "AbsoluteSMILESDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000202 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "tautomer count"@en ; "a count descriptor that denotes the number of tautomers."@en ; "TautomerCount"@en . ### http://semanticscience.org/resource/CHEMINF_000203 rdf:type owl:Class ; rdfs:subClassOf ; "Stereocenter count"@en ; "StereocenterCount"@en . ### http://semanticscience.org/resource/CHEMINF_000205 rdf:type owl:Class ; rdfs:subClassOf ; owl:disjointWith ; "Atom stereocenter count"@en ; "AtomStereocenterCount"@en . ### http://semanticscience.org/resource/CHEMINF_000206 rdf:type owl:Class ; rdfs:subClassOf ; "Defined atom stereocenter count"@en ; "DefinedAtomStereocenterCount"@en . ### http://semanticscience.org/resource/CHEMINF_000207 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "formation energy descriptor"@en ; "A formation energy descriptor is an energetic descriptor which gives the value for the energy of formation of a chemical entity."@en ; "FormationEnergyDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000208 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "solvation energy descriptor"@en ; "A solvation energy descriptor is a chemical descriptor which gives the value for the energy of dissolving a particular chemical entity in a solvent."@en ; "SolvationEnergyDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000209 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "count descriptor"@en ; "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."@en ; "CountDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000210 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "dissociation energy descriptor"@en ; "A dissociation energy descriptor is an energetic descriptor which gives a value for the dissociation energy for a chemical entity."@en ; "DissociationEnergyDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000212 rdf:type owl:Class ; rdfs:subClassOf ; "Undefined atom stereocenter count"@en ; "UndefinedAtomStereocenterCount"@en . ### http://semanticscience.org/resource/CHEMINF_000213 rdf:type owl:Class ; rdfs:subClassOf ; "Bond stereocenter count"@en ; "BondStereocenterCount"@en . ### http://semanticscience.org/resource/CHEMINF_000214 rdf:type owl:Class ; rdfs:subClassOf ; "Defined bond stereocenter count"@en ; "DefinedBondStereocenterCount"@en . ### http://semanticscience.org/resource/CHEMINF_000215 rdf:type owl:Class ; rdfs:subClassOf ; "Undefined bond stereocenter count"@en ; "UndefinedBondStereocenterCount"@en . ### http://semanticscience.org/resource/CHEMINF_000216 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "average molecular weight descriptor"@en ; "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"@en ; "AverageMolecularWeightDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000217 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "exact mass descriptor"@en ; "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."@en ; "ExactMassDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000218 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "monoisotopic mass descriptor"@en ; "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."@en ; "MonoisotopicMassDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000219 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "complexity descriptor"@en ; "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 ."@en ; "ComplexityDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000223 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ] ; rdfs:label "pi-system size"@en ; "LargestPiSystem"@en ; "The integer number of atoms in a pi-orbital system."@en ; "PiMinussystemSize"@en . ### http://semanticscience.org/resource/CHEMINF_000224 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "bond dissociation Gibbs energy descriptor"@en ; "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."@en ; "BondDissociationGibbsEnergyDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000225 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "solvation Gibbs energy descriptor"@en ; "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."@en ; "SolvationGibbsEnergyDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000226 rdf:type owl:Class ; rdfs:subClassOf ; "Bond charge density descriptor"@en ; "BondChargeDensityDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000229 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "surface area descriptor"@en ; "A surface area descriptor is a descriptor which describes a measure or calculation of the surface area of a chemical entity."@en ; "SurfaceAreaDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000231 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "charge density descriptor"@en ; "A charge density descriptor is a chemical entity descriptor which indicates the distribution of the electric charge over the volume of the chemical entity."@en ; "ChargeDensityDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000232 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ] ; rdfs:label "aromatic atom count"@en ; "A descriptor that provides the integer count of aromatic atoms in a given molecular entity."@en ; "AromaticAtomCount"@en . ### http://semanticscience.org/resource/CHEMINF_000233 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ] ; rdfs:label "bond count"@en ; "A descriptor that specifies the integer count of bonds in a given molecular entity."@en ; "BondCount"@en . ### http://semanticscience.org/resource/CHEMINF_000234 rdf:type owl:Class ; rdfs:subClassOf ; "PubChem conformer identifier"@en ; "PubChemConformerIdentifier"@en . ### http://semanticscience.org/resource/CHEMINF_000237 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:boolean ] ; rdfs:label "bond aromaticity descriptor"@en ; "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."@en ; "BondAromaticityDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000239 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "formation Gibbs energy descriptor"@en ; "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."@en ; "FormationGibbsEnergyDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000240 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ] ; rdfs:label "size of largest aliphatic chain"@en ; "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."@en ; "SizeOfLargestAliphaticChain"@en . ### http://semanticscience.org/resource/CHEMINF_000241 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; "enthalpy of formation" , "heat of formation" ; rdfs:label "formation enthalpy descriptor"@en ; "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."@en ; "FormationEnthalpyDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000242 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "volume descriptor"@en ; "A volume descriptor is a descriptor which describes a measure or calculation of the volume of a chemical entity."@en ; "VolumeDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000243 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ] ; rdfs:label "aromatic bond count"@en ; "A descriptor that provides the integer count of aromatic bonds in a given molecular entity."@en ; "AromaticBondCount"@en . ### http://semanticscience.org/resource/CHEMINF_000244 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ] ; rdfs:label "hydrogen bond donor count"@en ; "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."@en ; "HydrogenBondDonorCount"@en . ### http://semanticscience.org/resource/CHEMINF_000245 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ] ; rdfs:label "hydrogen bond acceptor count"@en ; "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."@en ; "HydrogenBondAcceptorCount"@en . ### http://semanticscience.org/resource/CHEMINF_000246 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ] ; rdfs:label "size of largest chain"@en ; "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."@en ; "SizeOfLargestChain"@en . ### http://semanticscience.org/resource/CHEMINF_000249 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "solvation entropy descriptor"@en ; "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."@en ; "SolvationEntropyDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000250 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "solvation enthalpy descriptor"@en ; "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."@en ; "SolvationEnthalpyDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000251 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "logP descriptor"@en ; "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."@en ; "LogPDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000252 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "bond dissociation enthalpy descriptor"@en ; "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."@en ; "BondDissociationEnthalpyDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000253 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "refractive index descriptor"@en ; "Chemical substance refractive index descriptor is a unitless descriptor that specifies the ratio of the speed of light in vacuum to that in a given chemical substance. [IUPAC: http://goldbook.iupac.org/R05240.html]"@en ; "RefractiveIndexDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000254 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ] ; rdfs:label "rotatable bond count"@en ; "RotatableBondsCount"@en ; "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."@en ; "RotatableBondCount"@en . ### http://semanticscience.org/resource/CHEMINF_000256 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; "Melting point descriptor"@en , "Melting point descriptor specifies the temperature at which a chemical substance undergoes the transition from solid to liquid state under standard conditions."@en ; "MeltingPointDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000257 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; "Boiling point descriptor"@en , "The boiling point descriptor indicates the temperature at which a chemical substance undergoes a state transition from liquid to gas, at standard conditions."@en ; "BoilingPointDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000260 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "formation entropy descriptor"@en ; "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."@en ; "FormationEntropyDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000261 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "relative permittivity descriptor"@en ; "The relative permittivity descriptor specifies the ratio of the electric field strength in vacuum to that in a given medium. It was formerly called the dielectric constant. [IUPAC Gold Book: http://goldbook.iupac.org/R05273.html ]"@en ; "RelativePermittivityDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000263 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ] ; rdfs:label "atom count"@en ; "A descriptor that specifies the integer count of atoms in a given molecular entity."@en ; "AtomCount"@en . ### http://semanticscience.org/resource/CHEMINF_000264 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; "Atomic charge density descriptor"@en ; "AtomicChargeDensityDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000265 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "bond dissociation entropy descriptor"@en ; "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."@en ; "BondDissociationEntropyDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000266 rdf:type owl:Class ; rdfs:subClassOf ; "Chemical substance"@en , "Chemical substance constitutes matter of constant composition, that may contain a collection of molecular entities. [IUPAC: http://goldbook.iupac.org/C01039.html]"@en ; "ChemicalSubstance"@en . ### http://semanticscience.org/resource/CHEMINF_000267 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "effective rotor count"@en ; "A count descriptor that takes into account flexibility of rings and rotatable bonds."@en ; "EffectiveRotorCount"@en . ### http://semanticscience.org/resource/CHEMINF_000268 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "total formal charge descriptor"@en ; "A charge descriptor that gives the total charge for a molecule"@en ; "TotalFormalChargeDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000269 rdf:type owl:Class ; rdfs:subClassOf ; "Conformer volume descriptor"@en ; "ConformerVolumeDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000270 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "amino acid count"@en ; "a count of the number of amino acid residues."@en ; "AminoAcidCount"@en . ### http://semanticscience.org/resource/CHEMINF_000271 rdf:type owl:Class ; rdfs:subClassOf ; "Alanine count"@en ; "AlanineCount"@en . ### http://semanticscience.org/resource/CHEMINF_000272 rdf:type owl:Class ; rdfs:subClassOf ; "Arginine count"@en ; "ArginineCount"@en . ### http://semanticscience.org/resource/CHEMINF_000273 rdf:type owl:Class ; rdfs:subClassOf ; "Asparagine count"@en ; "AsparagineCount"@en . ### http://semanticscience.org/resource/CHEMINF_000274 rdf:type owl:Class ; rdfs:subClassOf ; "Aspartate count"@en ; "AspartateCount"@en . ### http://semanticscience.org/resource/CHEMINF_000275 rdf:type owl:Class ; rdfs:subClassOf ; "Cysteine count"@en ; "CysteineCount"@en . ### http://semanticscience.org/resource/CHEMINF_000276 rdf:type owl:Class ; rdfs:subClassOf ; "Phenylalanine count"@en ; "PhenylalanineCount"@en . ### http://semanticscience.org/resource/CHEMINF_000277 rdf:type owl:Class ; rdfs:subClassOf ; "Glutamate count"@en ; "GlutamateCount"@en . ### http://semanticscience.org/resource/CHEMINF_000278 rdf:type owl:Class ; rdfs:subClassOf ; "Glutamine count"@en ; "GlutamineCount"@en . ### http://semanticscience.org/resource/CHEMINF_000279 rdf:type owl:Class ; rdfs:subClassOf ; "Glycine count"@en ; "GlycineCount"@en . ### http://semanticscience.org/resource/CHEMINF_000280 rdf:type owl:Class ; rdfs:subClassOf , ; rdfs:label "covalent unit count"@en , "histidine count"@en ; "The number of covalent units (molecule / ion) in a chemical structure"@en ; "CovalentUnitCount"@en , "HistidineCount"@en . ### http://semanticscience.org/resource/CHEMINF_000281 rdf:type owl:Class ; rdfs:subClassOf ; "Isoleucine count"@en ; "IsoleucineCount"@en . ### http://semanticscience.org/resource/CHEMINF_000282 rdf:type owl:Class ; rdfs:subClassOf ; "Proline count"@en ; "ProlineCount"@en . ### http://semanticscience.org/resource/CHEMINF_000283 rdf:type owl:Class ; rdfs:subClassOf ; "Leucine count"@en ; "LeucineCount"@en . ### http://semanticscience.org/resource/CHEMINF_000284 rdf:type owl:Class ; rdfs:subClassOf ; "Lysine count"@en ; "LysineCount"@en . ### http://semanticscience.org/resource/CHEMINF_000285 rdf:type owl:Class ; rdfs:subClassOf ; "Methionine count"@en ; "MethionineCount"@en . ### http://semanticscience.org/resource/CHEMINF_000286 rdf:type owl:Class ; rdfs:subClassOf ; "Serine count"@en ; "SerineCount"@en . ### http://semanticscience.org/resource/CHEMINF_000287 rdf:type owl:Class ; rdfs:subClassOf ; "Threonine count"@en ; "ThreonineCount"@en . ### http://semanticscience.org/resource/CHEMINF_000288 rdf:type owl:Class ; rdfs:subClassOf ; "Tyrosine count"@en ; "TyrosineCount"@en . ### http://semanticscience.org/resource/CHEMINF_000289 rdf:type owl:Class ; rdfs:subClassOf ; "Valine count"@en ; "ValineCount"@en . ### http://semanticscience.org/resource/CHEMINF_000290 rdf:type owl:Class ; rdfs:subClassOf ; "Tryptophan count"@en ; "TryptophanCount"@en . ### http://semanticscience.org/resource/CHEMINF_000291 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "Highest Occupied Molecular Orbital Energy"@en ; "A descriptor that the energy of the highest occupied 'molecular' orbital of the chemical entity."@en ; "HighestOccupiedMolecularOrbitalEnergy"@en . ### http://semanticscience.org/resource/CHEMINF_000292 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "Lowest Unoccupied Molecular Orbital Energy"@en ; "A descriptor that the energy of the lowest unoccupied 'molecular' orbital of the chemical entity."@en ; "LowestUnoccupiedMolecularOrbitalEnergy"@en . ### http://semanticscience.org/resource/CHEMINF_000293 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ] ; rdfs:label "acidic group count"@en ; "A descriptor that specifies the integer count of acidic groups in a given molecular entity."@en ; "AcidicGroupCount"@en . ### http://semanticscience.org/resource/CHEMINF_000294 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ] ; rdfs:label "basic group count"@en ; "A descriptor that specifies the integer count of basic groups in a given molecular entity."@en ; "BasicGroupCount"@en . ### http://semanticscience.org/resource/CHEMINF_000295 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "ALogP descriptor"@en ; "ALogP"@en ; "The ALogP descriptor described by Ghose and Crippen in 1986 and 1987."@en ; "ALogPDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000296 rdf:type owl:Class ; rdfs:subClassOf ; "Hybridization descriptor (VSEPR)"@en ; "HybridizationDescriptor(VSEPR)"@en . ### http://semanticscience.org/resource/CHEMINF_000297 rdf:type owl:Class ; rdfs:subClassOf ; "Inductive atomic hardness"@en ; "InductiveAtomicHardness"@en . ### http://semanticscience.org/resource/CHEMINF_000298 rdf:type owl:Class ; rdfs:subClassOf ; "TPSA (fragments)"@en ; "TPSA(fragments)"@en . ### http://semanticscience.org/resource/CHEMINF_000299 rdf:type owl:Class ; rdfs:subClassOf ; "VABC volume descriptor"@en ; "VABCVolumeDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000300 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "heavy atom count"@en ; "The number of non-hydrogen atoms"@en ; "HeavyAtomCount"@en . ### http://semanticscience.org/resource/CHEMINF_000301 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "isotope atom count"@en ; "The sum of all atoms enriched with respect to a particular atom isotope"@en ; "IsotopeAtomCount"@en . ### http://semanticscience.org/resource/CHEMINF_000302 rdf:type owl:Class ; rdfs:subClassOf ; "PubChem Identifier"@en ; "PubChemIdentifier"@en . ### http://semanticscience.org/resource/CHEMINF_000303 rdf:type owl:Class ; rdfs:subClassOf ; "GenBank Protein Identifier"@en ; "GenBankProteinIdentifier"@en . ### http://semanticscience.org/resource/CHEMINF_000304 rdf:type owl:Class ; rdfs:subClassOf ; "GenBank Nucleotide Identifier"@en ; "GenBankNucleotideIdentifier"@en . ### http://semanticscience.org/resource/CHEMINF_000305 rdf:type owl:Class ; rdfs:subClassOf ; "ALogP calculated by Pipeline Pilot"@en ; "ALogPCalculatedByPipelinePilot"@en . ### http://semanticscience.org/resource/CHEMINF_000307 rdf:type owl:Class ; rdfs:subClassOf ; "Polar surface area descriptor"@en ; "PolarSurfaceAreaDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000308 rdf:type owl:Class ; rdfs:subClassOf ; "Polar surface area descriptor calculated by Pipeline Pilot"@en ; "PolarSurfaceAreaDescriptorCalculatedByPipelinePilot"@en . ### http://semanticscience.org/resource/CHEMINF_000309 rdf:type owl:Class ; rdfs:subClassOf ; "Hydrogen bond acceptor count calculated by pipeline pilot"@en ; "HydrogenBondAcceptorCountCalculatedByPipelinePilot"@en . ### http://semanticscience.org/resource/CHEMINF_000310 rdf:type owl:Class ; rdfs:subClassOf ; "Hydrogen bond donor count calculated by pipeline pilot"@en ; "HydrogenBondDonorCountCalculatedByPipelinePilot"@en . ### http://semanticscience.org/resource/CHEMINF_000311 rdf:type owl:Class ; rdfs:subClassOf ; "Rotatable bond count calculated by pipeline pilot"@en ; "RotatableBondCountCalculatedByPipelinePilot"@en . ### http://semanticscience.org/resource/CHEMINF_000312 rdf:type owl:Class ; rdfs:subClassOf ; """Number of properties defined in Lipinski’s Rule of 5 (RO5) that the compound fails. Conditions which violate the RO5 are: Molecular weight>=500 AlogP>=5 HBD>=5 HBA>=10 """ ; "Rule of five violations descriptor"@en ; "RuleOfFiveViolationsDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000314 rdf:type owl:Class ; rdfs:subClassOf ; "Rule of five violations calculated by pipeline pilot"@en ; "RuleOfFiveViolationsCalculatedByPipelinePilot"@en . ### http://semanticscience.org/resource/CHEMINF_000315 rdf:type owl:Class ; rdfs:subClassOf ; """Rule of 3 passes. It is suggested that compounds that pass all these criteria are more likely to be hits in fragment screening. molecular weight <=300, number of hydrogen bond donors <=3, number of hydrogen bond acceptors <=3 AlogP <=3. RTB <=3 PSA<=60 """ ; "Rule of three passes descriptor"@en ; "RuleOfThreePassesDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000317 rdf:type owl:Class ; rdfs:subClassOf ; "Rule of three passes calculated by pipeline pilot"@en ; "RuleOfThreePassesCalculatedByPipelinePilot"@en . ### http://semanticscience.org/resource/CHEMINF_000318 rdf:type owl:Class ; rdfs:subClassOf ; """MedChem Friendly These are functional groups that may not be desirable from a medicinal chemistry perspective. For example reactive groups will be flagged as “N” (not MedChem Friendly). Molecules which do not contain any of these groups will be flagged as “Y” (MedChem Friendly). The groups are defined by the following list of SMARTS: [N+]([O-])=O [C;!R](-[C;!R]=O)=[C;!R] C(-N)=S P O-N=C OS(=O)=O O1-CC-O-C-1 C(-N)=C [C;H2]-[C;H2]-[C;H2]-[C;H2]-[C;H2]-[C;H2]-[C;H2] OC1OCC(O)C1 C=N-C(-O) [N;H]-[C;H]-[N;H] [C;!R]=[C;!R]-N-[C;D1&H3,D2&H2,D3&H1,D4] [S;!R]-[C;!R]-[O;!R] [O;D2]-[C;!H0](([F,Br,I,Cl])([F,Br,I,Cl])([!F,!Br,!I,!Cl])) CC([O;!R])([O;!R]) C1-C-O1 C(=O)-S-C(=S) [S;H] SC#N """ ; "Medchem friendly descriptor"@en ; "MedchemFriendlyDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000319 rdf:type owl:Class ; rdfs:subClassOf ; "Medchem friendly descriptor calculated by pipeline pilot"@en ; "MedchemFriendlyDescriptorCalculatedByPipelinePilot"@en . ### http://semanticscience.org/resource/CHEMINF_000321 rdf:type owl:Class ; rdfs:subClassOf ; "LogP calculated by ACD/Labs PhysChem software"@en ; "LogPCalculatedByACDLabsPhysChemSoftware"@en . ### http://semanticscience.org/resource/CHEMINF_000322 rdf:type owl:Class ; rdfs:subClassOf ; "octanol-water distribution coefficient calculated at a given pH. " ; "LogD descriptor"@en ; "LogDDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000323 rdf:type owl:Class ; rdfs:subClassOf ; """ACD_LogD(pH7.4) Distribution Coefficient calculated at pH7.4""" ; "LogD calculated at pH 7.4 by ACD/Labs PhysChem software"@en ; "LogDCalculatedAtPH7.4ByACDLabsPhysChemSoftware"@en . ### http://semanticscience.org/resource/CHEMINF_000324 rdf:type owl:Class ; rdfs:subClassOf ; """Most acidic pKa of the molecule """ ; "Most acidic pKa calculated by ACD/Labs PhysChem software library"@en ; "MostAcidicPKaCalculatedByACDLabsPhysChemSoftwareLibrary"@en . ### http://semanticscience.org/resource/CHEMINF_000325 rdf:type owl:Class ; rdfs:subClassOf ; """Most basic pKa of the molecule """ ; "Most basic pKa calculated by ACD/Labs PhysChem software library"@en ; "MostBasicPKaCalculatedByACDLabsPhysChemSoftwareLibrary"@en . ### http://semanticscience.org/resource/CHEMINF_000326 rdf:type owl:Class ; rdfs:subClassOf ; "Molecular Species is a description of the predominant form of the molecule at pH7.4. " ; "Molecular species at pH 7.4 descriptor"@en ; "MolecularSpeciesAtPH7.4Descriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000327 rdf:type owl:Class ; rdfs:subClassOf ; """These are defined according to the definitions: Acid(A) ACD_MOST_ApKa <6.5 and ACD_MOST_BpKa<8.5 Bas (B) ACD_MOST_ApKa >6.5 and ACD_MOST_BpKa>8.5 Neutral (N) ACD_MOST_ApKa >6.5 and ACD_MOST_BpKa<8.5 Zwitterion (ZW) ACD_MOST_ApKa <6.5 and ACD_MOST_BpKa>8.5 """ ; "Molecular species at pH 7.4 calculated by ACD/Labs PhysChem software"@en ; "MolecularSpeciesAtPH7.4CalculatedByACDLabsPhysChemSoftware"@en . ### http://semanticscience.org/resource/CHEMINF_000334 rdf:type owl:Class ; rdfs:subClassOf ; "Molecular weight calculated by the pubchem software library"@en ; "MolecularWeightCalculatedByThePubchemSoftwareLibrary"@en . ### http://semanticscience.org/resource/CHEMINF_000335 rdf:type owl:Class ; rdfs:subClassOf ; "Molecular formula calculated by the pubchem software library"@en ; "MolecularFormulaCalculatedByThePubchemSoftwareLibrary"@en . ### http://semanticscience.org/resource/CHEMINF_000336 rdf:type owl:Class ; rdfs:subClassOf ; "Total formal charge calculated by the pubchem software library"@en ; "TotalFormalChargeCalculatedByThePubchemSoftwareLibrary"@en . ### http://semanticscience.org/resource/CHEMINF_000337 rdf:type owl:Class ; rdfs:subClassOf ; "Monoisotopic mass calculated by the pubchem software library"@en ; "MonoisotopicMassCalculatedByThePubchemSoftwareLibrary"@en . ### http://semanticscience.org/resource/CHEMINF_000338 rdf:type owl:Class ; rdfs:subClassOf ; "Exact mass calculated by pubchem software library"@en ; "ExactMassCalculatedByPubchemSoftwareLibrary"@en . ### http://semanticscience.org/resource/CHEMINF_000339 rdf:type owl:Class ; rdfs:subClassOf ; "A molecular entity name that has been supplied by a depositor to the PubChem database. This is just a molecular entity name with additional provenance associated. " ; "Pubchem depositor-supplied molecular entity name"@en ; "PubchemDepositorMinussuppliedMolecularEntityName"@en . ### http://semanticscience.org/resource/CHEMINF_000344 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "logD calculated at pH 5.5 by ACD/Labs PhysChem software library version 12.01"@en ; "Octanol-water distribution coefficient calculated at pH 5.5 by ACD/Labs PhysChem software library version 12.01."@en ; "LogDCalculatedAtPH5.5ByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . ### http://semanticscience.org/resource/CHEMINF_000345 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "hydrogen bond acceptor count calculated by ACD/Labs PhysChem software library version 12.01"@en ; "Hydrogen bond acceptor count that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; "HydrogenBondAcceptorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . ### http://semanticscience.org/resource/CHEMINF_000346 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "hydrogen bond donor count calculated by ACD/Labs PhysChem software library version 12.01"@en ; "Hydrogen bond donor count that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; "HydrogenBondDonorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . ### http://semanticscience.org/resource/CHEMINF_000347 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "Boiling point at 760 mmHg pressure calculated by ACD/Labs PhysChem software library version 12.01"@en ; "The boiling point of a substance at 760 mmHg pressure that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; "BoilingPointAt760MmHgPressureCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . ### http://semanticscience.org/resource/CHEMINF_000348 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "number of freely rotating bonds calculated by ACD/Labs PhysChem software library version 12.01"@en ; "Number of freely rotating bonds that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; "NumberOfFreelyRotatingBondsCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . ### http://semanticscience.org/resource/CHEMINF_000349 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "polar surface area calculated by ACD/Labs PhysChem software library version 12.01"@en ; "Polar surface area that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; "PolarSurfaceAreaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . ### http://semanticscience.org/resource/CHEMINF_000350 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "molecular weight of the corresponding free base"@en ; "The molecular weight for the free base chemical structure matching this chemical structure."@en ; "MolecularWeightOfTheCorrespondingFreeBase"@en . ### http://semanticscience.org/resource/CHEMINF_000351 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "molar refractivity calculated by ACD/Labs PhysChem software library version 12.01"@en ; "Molar refractivity that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; "MolarRefractivityCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . ### http://semanticscience.org/resource/CHEMINF_000352 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "index of refraction calculated by ACD/Labs PhysChem software library version 12.01"@en ; "Index of refraction that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; "IndexOfRefractionCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . ### http://semanticscience.org/resource/CHEMINF_000358 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "molar volume calculated by ACD/Labs PhysChem software library version 12.01"@en ; "Molar volume that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; "MolarVolumeCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . ### http://semanticscience.org/resource/CHEMINF_000359 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "density calculated by ACD/Labs PhysChem software library version 12.01"@en ; "Density that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; "DensityCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . ### http://semanticscience.org/resource/CHEMINF_000360 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "flash point calculated by ACD/Labs PhysChem software library version 12.01"@en ; "Flash point that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; "FlashPointCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . ### http://semanticscience.org/resource/CHEMINF_000361 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "enthalpy of vaporization calculated by ACD/Labs PhysChem software library version 12.01"@en ; "Enthalpy of vaporization that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; "EnthalpyOfVaporizationCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . ### http://semanticscience.org/resource/CHEMINF_000362 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "vapour pressure calculated by ACD/Labs PhysChem software library version 12.01"@en ; "Vapour pressure that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; "VapourPressureCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . ### http://semanticscience.org/resource/CHEMINF_000363 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "organic carbon adsorption coefficient at pH 5.5 calculated by ACD/Labs PhysChem software library version 12.01"@en ; "Organic carbon adsorption coefficient at pH 5.5 that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; "OrganicCarbonAdsorptionCoefficientAtPH5.5CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . ### http://semanticscience.org/resource/CHEMINF_000364 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "organic carbon adsorption coefficient at pH 7.4 calculated by ACD/Labs PhysChem software library version 12.01"@en ; "Organic carbon adsorption coefficient at pH 7.4 that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; "OrganicCarbonAdsorptionCoefficientAtPH7.4CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . ### http://semanticscience.org/resource/CHEMINF_000365 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "bioconcentration factor at pH 5.5 calculated by ACD/Labs PhysChem software library version 12.01"@en ; "Bioconcentration factor at pH 7.4 that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; "BioconcentrationFactorAtPH5.5CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . ### http://semanticscience.org/resource/CHEMINF_000366 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "bioconcentration factor at pH 7.4 calculated by ACD/Labs PhysChem software library version 12.01"@en ; "Bioconcentration factor at pH 7.4 that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; "BioconcentrationFactorAtPH7.4CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . ### http://semanticscience.org/resource/CHEMINF_000367 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "number of rule of five violations calculated by ACD/Labs PhysChem software library version 12.01"@en ; "Number of rule of five violations for a chemical structure that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; "NumberOfRuleOfFiveViolationsCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . ### http://semanticscience.org/resource/CHEMINF_000368 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "surface tension calculated by ACD/Labs PhysChem software library version 12.01"@en ; "Surface tension, in dyne per centimetre, that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; "SurfaceTensionCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . ### http://semanticscience.org/resource/CHEMINF_000369 rdf:type owl:Class ; rdfs:subClassOf ; "Covalent unit count generated by pubchem software library"@en ; "CovalentUnitCountGeneratedByPubchemSoftwareLibrary"@en . ### http://semanticscience.org/resource/CHEMINF_000370 rdf:type owl:Class ; rdfs:subClassOf ; "Defined atom stereocenter count generated by the pubchem software library"@en ; "DefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary"@en . ### http://semanticscience.org/resource/CHEMINF_000371 rdf:type owl:Class ; rdfs:subClassOf ; "Defined bond stereocenter count generated by pubchem software library"@en ; "DefinedBondStereocenterCountGeneratedByPubchemSoftwareLibrary"@en . ### http://semanticscience.org/resource/CHEMINF_000372 rdf:type owl:Class ; rdfs:subClassOf ; "Isotope atom count generated by pubchem software library"@en ; "IsotopeAtomCountGeneratedByPubchemSoftwareLibrary"@en . ### http://semanticscience.org/resource/CHEMINF_000373 rdf:type owl:Class ; rdfs:subClassOf ; "Heavy atom count generated by pubchem software library"@en ; "HeavyAtomCountGeneratedByPubchemSoftwareLibrary"@en . ### http://semanticscience.org/resource/CHEMINF_000374 rdf:type owl:Class ; rdfs:subClassOf ; "Undefined atom stereocenter count generated by the pubchem software library"@en ; "UndefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary"@en . ### http://semanticscience.org/resource/CHEMINF_000375 rdf:type owl:Class ; rdfs:subClassOf ; "Undefined bond stereocenter count generated by the pubchem software library"@en ; "UndefinedBondStereocenterCountGeneratedByThePubchemSoftwareLibrary"@en . ### http://semanticscience.org/resource/CHEMINF_000376 rdf:type owl:Class ; rdfs:subClassOf ; "Canonical smiles generated by OEChem"@en ; "CanonicalSmilesGeneratedByOEChem"@en . ### http://semanticscience.org/resource/CHEMINF_000379 rdf:type owl:Class ; rdfs:subClassOf ; "Isomeric SMILES generated by OEChem"@en ; "IsomericSMILESGeneratedByOEChem"@en . ### http://semanticscience.org/resource/CHEMINF_000380 rdf:type owl:Class ; rdfs:subClassOf ; "A descriptor that specifies the integer count of cycles in a given molecular entity." ; "Cycle count"@en ; "CycleCount"@en . ### http://semanticscience.org/resource/CHEMINF_000381 rdf:type owl:Class ; rdfs:subClassOf ; "A descriptor that specifies the integer count of aromatic cycles in a given molecular entity." ; "aromatic rings" ; "Aromatic cycle count"@en ; "AromaticCycleCount"@en . ### http://semanticscience.org/resource/CHEMINF_000382 rdf:type owl:Class ; rdfs:subClassOf ; "IUPAC Name generated by LexiChem"@en ; "IUPACNameGeneratedByLexiChem"@en . ### http://semanticscience.org/resource/CHEMINF_000387 rdf:type owl:Class ; rdfs:subClassOf ; "Hydrogen bond donor count calculated by cactvs"@en ; "HydrogenBondDonorCountCalculatedByCactvs"@en . ### http://semanticscience.org/resource/CHEMINF_000388 rdf:type owl:Class ; rdfs:subClassOf ; "Hydrogen bond acceptor count calculated by cactvs"@en ; "HydrogenBondAcceptorCountCalculatedByCactvs"@en . ### http://semanticscience.org/resource/CHEMINF_000389 rdf:type owl:Class ; rdfs:subClassOf ; "Rotatable bond count calculated by cactvs"@en ; "RotatableBondCountCalculatedByCactvs"@en . ### http://semanticscience.org/resource/CHEMINF_000390 rdf:type owl:Class ; rdfs:subClassOf ; "Structure complexity calculated by cactvs"@en ; "StructureComplexityCalculatedByCactvs"@en . ### http://semanticscience.org/resource/CHEMINF_000391 rdf:type owl:Class ; rdfs:subClassOf ; "Tautomer count calculated by cactvs"@en ; "TautomerCountCalculatedByCactvs"@en . ### http://semanticscience.org/resource/CHEMINF_000392 rdf:type owl:Class ; rdfs:subClassOf ; "TPSA calculated by cactvs"@en ; "TPSACalculatedByCactvs"@en . ### http://semanticscience.org/resource/CHEMINF_000395 rdf:type owl:Class ; rdfs:subClassOf ; "Xlogp3 calculated by the xlogp3 software"@en ; "Xlogp3CalculatedByTheXlogp3Software"@en . ### http://semanticscience.org/resource/CHEMINF_000396 rdf:type owl:Class ; rdfs:subClassOf ; "InChI calculated by library version 1.0.4"@en ; "InChICalculatedByLibraryVersion1.0.4"@en . ### http://semanticscience.org/resource/CHEMINF_000399 rdf:type owl:Class ; rdfs:subClassOf ; "InChIKey generated by software version 1.0.4"@en ; "InChIKeyGeneratedBySoftwareVersion1.0.4"@en . ### http://semanticscience.org/resource/CHEMINF_000400 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "chemical graph"@en ; "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."@en ; "ChemicalGraph"@en . ### http://semanticscience.org/resource/CHEMINF_000405 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "ChemSpider identifier"@en ; "Database identifier used by ChemSpider."@en ; "ChemSpiderIdentifier"@en . ### http://semanticscience.org/resource/CHEMINF_000406 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "DrugBank identifier"@en ; "Database identifier used by DrugBank."@en ; "DrugBankIdentifier"@en . ### http://semanticscience.org/resource/CHEMINF_000407 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "ChEBI identifier"@en ; "Database identifier used by ChEBI."@en ; "ChEBIIdentifier"@en . ### http://semanticscience.org/resource/CHEMINF_000408 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "HMDB identifier"@en ; "Database identifier used by Human Metabolome Database."@en ; "HMDBIdentifier"@en . ### http://semanticscience.org/resource/CHEMINF_000409 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "KEGG identifier"@en ; "Database identifier used by KEGG."@en ; "KEGGIdentifier"@en . ### http://semanticscience.org/resource/CHEMINF_000411 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "Reactome identifier"@en ; "Database identifier used by Reactome."@en ; "ReactomeIdentifier"@en . ### http://semanticscience.org/resource/CHEMINF_000412 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "ChEMBL identifier"@en ; "Identifier used by the ChEMBL database for compounds, assays, target, etc."@en ; "ChEMBLIdentifier"@en . ### http://semanticscience.org/resource/CHEMINF_000413 rdf:type owl:Class ; rdfs:subClassOf ; "Colin Batchelor" ; rdfs:label "organic carbon adsorption descriptor"@en ; """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. """@en ; "OrganicCarbonAdsorptionDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000414 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; "Colin Batchelor" ; rdfs:label "bioconcentration factor descriptor"@en ; "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."@en ; "BioconcentrationFactorDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000415 rdf:type owl:Class ; rdfs:subClassOf ; "Colin Batchelor" ; rdfs:label "molar volume descriptor"@en ; "A descriptor of the volume occupied by one mole of the given substance at a given temperature and pressure."@en ; "MolarVolumeDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000416 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; "Colin Batchelor" ; rdfs:label "density descriptor"@en ; "A descriptor of the density of a given substance at a given temperature and pressure."@en ; "DensityDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000417 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; "Colin Batchelor" ; rdfs:label "flash point descriptor"@en ; """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."""@en ; "FlashPointDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000418 rdf:type owl:Class ; rdfs:subClassOf ; "Colin Batchelor" ; rdfs:label "enthalpy of vaporization descriptor"@en ; "A descriptor of the energy taken in by a chemical substance on vaporization at a given temperature and pressure."@en ; "EnthalpyOfVaporizationDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000419 rdf:type owl:Class ; rdfs:subClassOf ; "Colin Batchelor" ; rdfs:label "vapour pressure descriptor"@en ; "A descriptor of the pressure exerted by the vapour phase of a chemical substance on its condensed phase at a given temperature and pressure."@en ; "VapourPressureDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000420 rdf:type owl:Class ; rdfs:subClassOf ; "Colin Batchelor" ; rdfs:label "surface tension descriptor"@en ; "A descriptor of the disposition of a portion of liquid to resist a force."@en ; "SurfaceTensionDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000430 rdf:type owl:Class ; rdfs:subClassOf ; """The number of structural alerts, that is, unwanted features as defined according to the procedure followed in Brenk et al., 2008. Brenk R, et al. Lessons learnt from assembling screening libraries for drug discovery for neglected diseases. Chem Med Chem. 2008;3:435–444. """ ; "Structural alert count"@en ; "StructuralAlertCount"@en . ### http://semanticscience.org/resource/CHEMINF_000431 rdf:type owl:Class ; rdfs:subClassOf ; """A descriptor which gives a quantitative estimate of drug likeness according to the procedure outlined in Bickerton et al., 2012. http://www.ncbi.nlm.nih.gov/pubmed/22270643 Nat Chem. 2012 Jan 24;4(2):90-8. doi: 10.1038/nchem.1243. Quantifying the chemical beauty of drugs. Bickerton GR, Paolini GV, Besnard J, Muresan S, Hopkins AL.""" ; "QED weighted" ; "Weighted quantitative estimate of drug-likeness"@en ; "WeightedQuantitativeEstimateOfDrugMinuslikeness"@en . ### http://semanticscience.org/resource/CHEMINF_000432 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "freezing point descriptor"@en ; "A descriptor that indicates the temperature at which a chemical substance undergoes a state transition from gas or liquid to solid, under standard conditions."@en ; "FreezingPointDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000433 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "Henry's Law constant"@en ; """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."""@en ; "HenrysLawConstant"@en . ### http://semanticscience.org/resource/CHEMINF_000434 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "atmospheric OH rate constant"@en ; "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. "@en ; "AtmosphericOHRateConstant"@en . ### http://semanticscience.org/resource/CHEMINF_000435 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "upper explosive limit descriptor"@en ; "A physical descriptor for the upper explosive limit of the entity in air as a percentage by volume at room temperature. "@en ; "UpperExplosiveLimitDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000436 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "lower explosive limit descriptor"@en ; "A physical descriptor for the lower explosive limit in air as a percentage by volume at room temperature"@en ; "LowerExplosiveLimitDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000437 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "minimum explosive concentration descriptor"@en ; "A physical descriptor for the minimum explosive concentration. "@en ; "MinimumExplosiveConcentrationDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000438 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "specific gravity descriptor"@en ; "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. "@en ; "SpecificGravityDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000439 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "relative density descriptor"@en ; "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. "@en ; "RelativeDensityDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000440 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "vapor density descriptor"@en ; "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. "@en ; "VaporDensityDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000441 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "odor detection threshold descriptor"@en ; "A physical descriptor for the lowest concentration of an odorant chemical entity that is perceivable by the human sense of smell. "@en ; "OdorDetectionThresholdDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000442 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "pH descriptor"@en ; "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. "@en ; "PHDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000443 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "evaporation rate descriptor"@en ; "A physical descriptor of the rate of evaporation of a liquid under standard conditions. "@en ; "EvaporationRateDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000444 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; "kindling point" ; rdfs:label "autoignition temperature descriptor"@en ; "A physical descriptor of the lowest temperature at a substance will spontaneously ignite in a normal atmosphere without an external source of ignition. "@en ; "AutoignitionTemperatureDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000445 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "soil half-life descriptor"@en ; "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. "@en ; "SoilHalfMinuslifeDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000446 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "CAS registry number"@en ; "Identifier used by the Chemical Abstracts Service database."@en ; "CASRegistryNumber"@en . ### http://semanticscience.org/resource/CHEMINF_000447 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "EC number"@en , "EINECS No"@en , "European Community number"@en ; "A seven-digit identifier for chemical substances for regulatory purposes within the European Union."@en ; "ECNumber"@en , "EINECSNo"@en , "EuropeanCommunityNumber"@en . ### http://semanticscience.org/resource/CHEMINF_000448 rdf:type owl:Class ; rdfs:subClassOf ; "A descriptor that specifies the integer count of metal atoms in a given chemical entity. " ; "Metal atom count"@en ; "MetalAtomCount"@en . ### http://semanticscience.org/resource/CHEMINF_000449 rdf:type owl:Class ; rdfs:subClassOf ; "A descriptor that specifies the integer count of oxygen atoms in a given chemical entity. " ; "Oxygen atom count"@en ; "OxygenAtomCount"@en . ### http://semanticscience.org/resource/CHEMINF_000464 rdf:type owl:Class ; rdfs:subClassOf ; "An identifying descriptor which is used within a particular database system to identify a chemical system." ; "Person: Colin Batchelor" ; "Chemical database identifier"@en ; "ChemicalDatabaseIdentifier"@en . ### http://semanticscience.org/resource/CHEMINF_000465 rdf:type owl:Class ; rdfs:subClassOf ; "A preferred name in ChemSpider by virtue of having been validated by a curator." ; "Person: Colin Batchelor" ; "ChemSpider validated synonym"@en ; "ChemSpiderValidatedSynonym"@en . ### http://semanticscience.org/resource/CHEMINF_000466 rdf:type owl:Class ; rdfs:subClassOf ; "A molecular entity name in the ChemSpider database which has not been validated by a curator." ; "Person: Colin Batchelor" ; "ChemSpider unvalidated synonym"@en ; "ChemSpiderUnvalidatedSynonym"@en . ### http://semanticscience.org/resource/CHEMINF_000467 rdf:type owl:Class ; rdfs:subClassOf ; "A chemical database identifier which has been validated by a curator." ; "Person: Colin Batchelor" ; "Validated chemical database identifier"@en ; "ValidatedChemicalDatabaseIdentifier"@en . ### http://semanticscience.org/resource/CHEMINF_000476 rdf:type owl:Class ; rdfs:subClassOf ; "A ChemSpider validated synonym that has been identified as a title by the ChemSpider software." ; "ChemSpider title"@en ; "ChemSpiderTitle"@en . ### http://semanticscience.org/resource/CHEMINF_000484 rdf:type owl:Class ; rdfs:subClassOf ; "Person: Colin Batchelor" ; "Average molecular weight descriptor calculated by ACD/Labs PhysChem software library version 12.01"@en ; "AverageMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . ### http://semanticscience.org/resource/CHEMINF_000485 rdf:type owl:Class ; rdfs:subClassOf ; "Person: Colin Batchelor" ; "Monoisotopic molecular weight descriptor calculated by ACD/Labs PhysChem software library version 12.01"@en ; "MonoisotopicMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . ### http://semanticscience.org/resource/CHEMINF_000487 rdf:type owl:Class ; rdfs:subClassOf ; "A descriptor that describes the energy range in a solid where no electron states can exist. In graphs of the electron band structure of solids, the band gap generally refers to the energy difference (in electron volts) between the top of the valence band and the bottom of the conduction band in insulators and semiconductors. [http://en.wikipedia.org/wiki/Band_gap]" ; "band gap" , "energy gap" ; "Energy band gap"@en ; "EnergyBandGap"@en . ### http://semanticscience.org/resource/CHEMINF_000488 rdf:type owl:Class ; rdfs:subClassOf ; "A descriptor describing the mass of the metal element component of a composite substance. " ; "metal element mass" ; "Metal element mass descriptor"@en ; "MetalElementMassDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000490 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "molecular formula calculated by ACD/Labs PhysChem software library version 12.01"@en ; "Molecular formula for a chemical structure as calculated by ACD/Labs PhysChem software library version 12.01."@en ; "MolecularFormulaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . ### http://semanticscience.org/resource/CHEMINF_000496 rdf:type owl:Class ; rdfs:subClassOf ; "The ratio of a dissolved substance in a two-phase system, giving a measure of the difference in solubility of the substance in the two phases." ; "Partition coefficient"@en ; "PartitionCoefficient"@en . ### http://semanticscience.org/resource/CHEMINF_000511 rdf:type owl:Class ; rdfs:subClassOf ; "Numeric chemical descriptor"@en ; "NumericChemicalDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000512 rdf:type owl:Class ; rdfs:subClassOf ; "Textual chemical descriptor"@en ; "TextualChemicalDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000513 rdf:type owl:Class ; rdfs:subClassOf ; "Chemical substance descriptor"@en ; "ChemicalSubstanceDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000516 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "group of an atom"@en ; "Descriptor that returns the group in the periodic table of a given atom."@en ; "GroupOfAnAtom"@en . ### http://semanticscience.org/resource/CHEMINF_000517 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "NInChI descriptor"@en ; "An InChI-like descriptor for nanomaterials."@en ; "NInChIDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000518 rdf:type owl:Class ; rdfs:subClassOf , , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "TUCAN descriptor"@en ; "TUCAN is an identifier based on a canonicalization and serialization algorithm that is independent of domain-specific concepts of structure and bonding."@en ; "TUCANDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000519 rdf:type owl:Class ; rdfs:subClassOf ; ; "2022-07-11T08:01:45+00:00"^^xsd:dateTime ; "https://doi.org/10.1351/goldbook.A00020"^^xsd:anyURI ; rdfs:label "absolute configuration stereochemical descriptor"@en ; "The spatial arrangement of the atoms of a chiral molecular entity (or group) and its stereochemical description e.g. R or S."@en ; "AbsoluteConfigurationStereochemicalDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000520 rdf:type owl:Class ; rdfs:subClassOf ; ; "2022-07-11T08:04:08+00:00"^^xsd:dateTime ; "https://doi.org/10.1351/goldbook.R05260"^^xsd:anyURI ; rdfs:label "relative configuration stereochemical descriptor"@en ; "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."@en ; "RelativeConfigurationStereochemicalDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_000523 rdf:type owl:Class ; rdfs:subClassOf ; "index name" ; ; "2022-07-11T08:20:10+00:00"^^xsd:dateTime ; "https://www.acdlabs.com/products/name/"^^xsd:anyURI ; rdfs:label "ACD/Labs index name"@en ; "A molecular entity name that represents the name of a molecular structure determined by the naming algorithms developed by ACD/Labs."@en ; "ACDLabsIndexName"@en . ### http://semanticscience.org/resource/CHEMINF_000524 rdf:type owl:Class ; rdfs:subClassOf ; ; "2022-07-11T08:22:02+00:00"^^xsd:dateTime ; "https://doi.org/10.1186%2Fs13321-015-0068-4"^^xsd:anyURI ; rdfs:label "InChI with fixedH layer"@en ; "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."@en ; "InChIWithFixedHLayer"@en . ### http://semanticscience.org/resource/CHEMINF_000550 rdf:type owl:Class ; rdfs:subClassOf ; "A ChEBI name is a preferred name annotated by the ChEBI database. The ChEBI name has the additional feature that it is unique within the ChEBI dataset. " ; "ChEBI name"@en ; "ChEBIName"@en . ### http://semanticscience.org/resource/CHEMINF_000561 rdf:type owl:Class ; rdfs:subClassOf ; "Trade name of a drug compound." ; "Drug trade name"@en ; "DrugTradeName"@en . ### http://semanticscience.org/resource/CHEMINF_000562 rdf:type owl:Class ; rdfs:subClassOf ; "International Non-proprietary Name, defined by the WHO." ; "INN" ; "International Non-proprietary Name"@en ; "InternationalNonMinusproprietaryName"@en . ### http://semanticscience.org/resource/CHEMINF_000563 rdf:type owl:Class ; rdfs:subClassOf ; "UNII" ; rdfs:label "Unique Ingredient Identifier"@en ; "Identifier used by the USA Food and Drug Administration."@en ; "UniqueIngredientIdentifier"@en . ### http://semanticscience.org/resource/CHEMINF_000564 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "LipidMaps identifier"@en ; "Identifier used by the LipidMaps database, http://www.lipidmaps.org/."@en ; "LipidMapsIdentifier"@en . ### http://semanticscience.org/resource/CHEMINF_000565 rdf:type owl:Class ; rdfs:subClassOf ; "NSC number" ; rdfs:label "National Service Center number"@en ; "Identifier used by the Cancer Chemotherapy National Service Center."@en ; "NationalServiceCenterNumber"@en . ### http://semanticscience.org/resource/CHEMINF_000566 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "RTECS identifier"@en ; "Identifier used by the RTECS database (http://www.cdc.gov/niosh/rtecs/)."@en ; "RTECSIdentifier"@en . ### http://semanticscience.org/resource/CHEMINF_000569 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "European Registry of Materials identifier"@en ; "Identifier used by the European Registry of Materials (https://nanocommons.github.io/identifiers/)."@en ; "EuropeanRegistryOfMaterialsIdentifier"@en . ### http://semanticscience.org/resource/CHEMINF_000570 rdf:type owl:Class ; rdfs:subClassOf ; "SwissLipids identifier"@en ; "SwissLipidsIdentifier"@en . ### http://semanticscience.org/resource/CHEMINF_000571 rdf:type owl:Class ; rdfs:subClassOf ; "MolMeDB identifier"@en ; "MolMeDBIdentifier"@en . ### http://semanticscience.org/resource/CHEMINF_000572 rdf:type owl:Class ; rdfs:subClassOf ; "PDB ligand identifier"@en ; "PDBLigandIdentifier"@en . ### http://semanticscience.org/resource/CHEMINF_000573 rdf:type owl:Class ; rdfs:subClassOf ; "PDB identifier" ; "PDB structure identifier"@en ; "PDBStructureIdentifier"@en . ### http://semanticscience.org/resource/CHEMINF_000802 rdf:type owl:Class ; rdfs:subClassOf ; "Number of rule of five violations calculated by RDKit software library version 2015_09_2"@en ; "NumberOfRuleOfFiveViolationsCalculatedByRDKitSoftwareLibraryVersion2015092"@en . ### http://semanticscience.org/resource/CHEMINF_000803 rdf:type owl:Class ; rdfs:subClassOf ; "Hydrogen bond acceptor count calculated by RDKit software library version 2015_09_2"@en ; "HydrogenBondAcceptorCountCalculatedByRDKitSoftwareLibraryVersion2015092"@en . ### http://semanticscience.org/resource/CHEMINF_000804 rdf:type owl:Class ; rdfs:subClassOf ; "Hydrogen bond donor count calculated by RDKit software library version 2015_09_2"@en ; "HydrogenBondDonorCountCalculatedByRDKitSoftwareLibraryVersion2015092"@en . ### http://semanticscience.org/resource/CHEMINF_000805 rdf:type owl:Class ; rdfs:subClassOf ; "LogP descriptor calculated by RDKit software library version 2015_09_2"@en ; "LogPDescriptorCalculatedByRDKitSoftwareLibraryVersion2015092"@en . ### http://semanticscience.org/resource/CHEMINF_000806 rdf:type owl:Class ; rdfs:subClassOf ; "Molecular formula calculated by RDKit software library version 2015_09_2"@en ; "MolecularFormulaCalculatedByRDKitSoftwareLibraryVersion2015092"@en . ### http://semanticscience.org/resource/CHEMINF_000807 rdf:type owl:Class ; rdfs:subClassOf ; "Average molecular weight calculated by RDKit software library version 2015_09_2"@en ; "AverageMolecularWeightCalculatedByRDKitSoftwareLibraryVersion2015092"@en . ### http://semanticscience.org/resource/CHEMINF_000808 rdf:type owl:Class ; rdfs:subClassOf ; "Total polar surface area calculated by RDKit software library version 2015_09_2"@en ; "TotalPolarSurfaceAreaCalculatedByRDKitSoftwareLibraryVersion2015092"@en . ### http://semanticscience.org/resource/CHEMINF_001100 rdf:type owl:Class ; rdfs:subClassOf , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; rdfs:label "Bond Polarizabilities"@en ; "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)."@en ; "BondPolarizabilities"@en . ### http://semanticscience.org/resource/CHEMINF_001101 rdf:type owl:Class ; rdfs:subClassOf , , [ rdf:type owl:Restriction ; owl:onProperty ; owl:someValuesFrom ] ; "https://doi.org/10.1351/goldbook.O04365" ; rdfs:label "oxidation state"@en ; "Oxidation state is an atomic descriptor that gives the degree of oxidation of an atom in terms of counting electrons. The higher the oxidation state (OS) of a given atom, the greater is its degree of oxidation. [source: IUPAC Gold Book - https://doi.org/10.1351/goldbook.O04365]"@en ; "OxidationState"@en . ### http://semanticscience.org/resource/CHEMINF_001104 rdf:type owl:Class ; rdfs:subClassOf ; rdfs:label "connectivity SMILES descriptor"@en ; "A connectivity SMILES descriptor is a SMILES descriptor that does not include any stereochemical or isotopic information."@en ; "ConnectivitySMILESDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_001500 rdf:type owl:Class ; rdfs:subClassOf ; " http://dx.doi.org/10.1021/ci980137x" ; "BCUT" ; rdfs:label "BCUT"@en ; "Eigenvalue based descriptor noted for its utility in chemical diversity."@en ; "BCUT"@en . ### http://semanticscience.org/resource/CHEMINF_001501 rdf:type owl:Class ; rdfs:subClassOf ; "bondPartialPiCharge" ; rdfs:label "bond partial pi charge"@en ; "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)."@en ; "BondPartialPiCharge"@en . ### http://semanticscience.org/resource/CHEMINF_001502 rdf:type owl:Class ; rdfs:subClassOf ; "bondPartialSigmaCharge" ; rdfs:label "bond partial sigma charge"@en ; "Descriptor that calculates bond-sigma Partial charge of a bond."@en ; "BondPartialSigmaCharge"@en . ### http://semanticscience.org/resource/CHEMINF_001503 rdf:type owl:Class ; rdfs:subClassOf ; "bondPartialTCharge" ; rdfs:label "bond partial total charge"@en ; "Descriptor that calculates bond-total Partial charge of a bond."@en ; "BondPartialTotalCharge"@en . ### http://semanticscience.org/resource/CHEMINF_001504 rdf:type owl:Class ; rdfs:subClassOf ; "bondSigmaElectronegativity" ; rdfs:label "bond sigma electronegativity"@en ; "Descriptor that calculates of bond-Polarizability of a bond by determining the difference the Sigma electronegativity on atoms A and B of a bond."@en ; "BondSigmaElectronegativity"@en . ### http://semanticscience.org/resource/CHEMINF_001505 rdf:type owl:Class ; rdfs:subClassOf ; "bondsToAtom" ; rdfs:comment "This is the shortest distance between a pair of atoms in a graph, defined as the number of edges in the shortest path between the atom pair in the molecular graph."@en ; rdfs:label "bonds to Atom"@en ; "Descriptor based on the number of bonds on the shortest path between two atoms (topological distance)."@en ; "BondsToAtom"@en . ### http://semanticscience.org/resource/CHEMINF_001506 rdf:type owl:Class ; rdfs:subClassOf ; "chiChain" ; rdfs:comment "It utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain."@en ; rdfs:label "chi chain indices"@en ; "Evluates the simple and valence chi chain descriptors (Kier and Hall) of orders 3, 4, 5, 6 and 7. "@en ; "ChiChainIndices"@en . ### http://semanticscience.org/resource/CHEMINF_001507 rdf:type owl:Class ; rdfs:subClassOf ; "chiCluster" ; rdfs:comment " It utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain."@en ; rdfs:label "chi cluster indices"@en ; "Evluates the simple and valence chi cluster descriptors (Kier and Hall) of orders 3, 4,5 and 6."@en ; "ChiClusterIndices"@en . ### http://semanticscience.org/resource/CHEMINF_001508 rdf:type owl:Class ; rdfs:subClassOf ; "chiPath" ; rdfs:comment "It utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain."@en ; rdfs:label "chi path indices"@en ; "Evaluates the Kier and Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7. "@en ; "ChiPathIndices"@en . ### http://semanticscience.org/resource/CHEMINF_001509 rdf:type owl:Class ; rdfs:subClassOf ; "chiPathCluster" ; rdfs:comment "It utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain."@en ; rdfs:label "chi path-cluster indices"@en ; "Evaluates the Kier and Hall Chi path cluster indices of orders 4,5 and 6."@en ; "ChiPathMinusclusterIndices"@en . ### http://semanticscience.org/resource/CHEMINF_001510 rdf:type owl:Class ; rdfs:subClassOf ; "http://dx.doi.org/10.1021/jp953224q" ; "gravitationalIndex" ; rdfs:label "gravitational index"@en ; "Descriptor characterizing the mass distribution of the molecule."@en ; "GravitationalIndex"@en . ### http://semanticscience.org/resource/CHEMINF_001511 rdf:type owl:Class ; rdfs:subClassOf ; "http://dx.doi.org/10.1021/ci980029a" ; "gravitationalIndex_SquareAndCubeRoots" ; rdfs:label "gravitational index (square and cube roots)"@en ; "Descriptor characterizing the mass distribution of the molecule as the square or cube root of the gravitational index."@en ; "GravitationalIndex(squareAndCubeRoots)"@en . ### http://semanticscience.org/resource/CHEMINF_001512 rdf:type owl:Class ; rdfs:subClassOf ; "http://dx.doi.org/10.1021/jm011039x" ; "hBondAcceptorsBoehmKlebe" ; rdfs:label "acceptor field atoms (Boehm,Klebe)"@en ; "Counts the number of acceptor field atoms for a carbonyl oxygen probe using force field based definition."@en ; "AcceptorFieldAtoms(Boehm,Klebe)"@en . ### http://semanticscience.org/resource/CHEMINF_001513 rdf:type owl:Class ; rdfs:subClassOf ; "hBondacceptorsDaylight" ; rdfs:comment "SMILES on-line tutorial, http://www.daylight.com/dayhtml_tutorials/languages/smarts/smarts_examples.html)"@en ; rdfs:label "hydrogen bond acceptors (Daylight)"@en ; "Descriptor that calculates the number of hydrogen bond acceptors (by Daylight)."@en ; "HydrogenBondAcceptors(Daylight)"@en . ### http://semanticscience.org/resource/CHEMINF_001514 rdf:type owl:Class ; rdfs:subClassOf ; "http://dx.doi.org/10.1021/jm011039x" ; "hBondAcceptorsDonorsBoehmKlebe" ; rdfs:label "acceptors or donors field atoms (Boehm,Klebe)"@en ; "Counts the number of acceptor/donor field atoms for a carbonyl oxygen or amino hydrogen probe. "@en ; "AcceptorsOrDonorsFieldAtoms(Boehm,Klebe)"@en . ### http://semanticscience.org/resource/CHEMINF_001515 rdf:type owl:Class ; rdfs:subClassOf ; "http://dx.doi.org/10.1021/jm011039x" ; "hBondDonorsBoehmKlebe" ; rdfs:label "donor field atoms (Boehm,Klebe)"@en ; "Counts the number of donor field atoms for an amino hydrogen probe."@en ; "DonorFieldAtoms(Boehm,Klebe)"@en . ### http://semanticscience.org/resource/CHEMINF_001516 rdf:type owl:Class ; rdfs:subClassOf ; "hBondDonorsDaylight" ; rdfs:comment "SMILES on-line tutorial, http://www.daylight.com/dayhtml_tutorials/languages/smarts/smarts_examples.html)"@en ; rdfs:label "hydrogen bond donors (Daylight)"@en ; "Descriptor that calculates the number of hydrogen bond donors (by Daylight)."@en ; "HydrogenBondDonors(Daylight)"@en . ### http://semanticscience.org/resource/CHEMINF_001517 rdf:type owl:Class ; rdfs:subClassOf ; "isProtonInAromaticSystem" ; rdfs:label "proton belonging to an aromatic system"@en ; "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."@en ; "ProtonBelongingToAnAromaticSystem"@en . ### http://semanticscience.org/resource/CHEMINF_001518 rdf:type owl:Class ; rdfs:subClassOf ; "isProtonInConjugatedPiSystem" ; rdfs:label "proton belonging to a pi-system"@en ; "Descriptor returns true if the protons is directly bonded to a pi system."@en ; "ProtonBelongingToAPiMinussystem"@en . ### http://semanticscience.org/resource/CHEMINF_001519 rdf:type owl:Class ; rdfs:subClassOf ; "http://dx.doi.org/10.3390/91201004" ; "kierHallSmarts" ; rdfs:label "Kier Hall SMARTS"@en ; "Counts the number of occurrences of the E-state fragments."@en ; "KierHallSMARTS"@en . ### http://semanticscience.org/resource/CHEMINF_001520 rdf:type owl:Class ; rdfs:subClassOf ; "http://dx.doi.org/10.1021/ci970109z" ; "mde" ; rdfs:label "molecular distance edge"@en ; "Evaluate molecular distance edge descriptors for C, N and O."@en ; "MolecularDistanceEdge"@en . ### http://semanticscience.org/resource/CHEMINF_001521 rdf:type owl:Class ; rdfs:subClassOf ; "momentOfInertia" ; rdfs:label "moments of inertia"@en ; "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration."@en ; "MomentsOfInertia"@en . ### http://semanticscience.org/resource/CHEMINF_001522 rdf:type owl:Class ; rdfs:subClassOf ; "partialTChargeMMFF94" ; rdfs:label "partial total charge (MMFF94)"@en ; "Descriptor that calculates total partial charges of an heavy atom."@en ; "PartialTotalCharge(MMFF94)"@en . ### http://semanticscience.org/resource/CHEMINF_001523 rdf:type owl:Class ; rdfs:subClassOf ; "period" ; rdfs:label "period of an atom"@en ; "Descriptor that returns the period in the periodic table of an atom belonging to an atom container."@en ; "PeriodOfAnAtom"@en . ### http://semanticscience.org/resource/CHEMINF_001524 rdf:type owl:Class ; rdfs:subClassOf ; "piContact" ; rdfs:label "pi-contact of two atoms"@en ; "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)."@en ; "PiMinuscontactOfTwoAtoms"@en . ### http://semanticscience.org/resource/CHEMINF_001525 rdf:type owl:Class ; rdfs:subClassOf ; "protonPartialCharge" ; rdfs:label "proton total partial charge"@en ; "Descriptor that calculates partial charges of an heavy atom and its protons based on Gasteiger Marsili (PEOE)."@en ; "ProtonTotalPartialCharge"@en . ### http://semanticscience.org/resource/CHEMINF_001526 rdf:type owl:Class ; rdfs:subClassOf ; "http://dx.doi.org/10.1021/ac010737m" ; "rdfProtonCalculatedValues" ; rdfs:comment "This is a mixed descriptor: topological, geometrical and electronic descriptor."@en ; rdfs:label "RDF proton descriptor"@en ; "Calculation of RDF proton descriptor."@en ; "RDFProtonDescriptor"@en . ### http://semanticscience.org/resource/CHEMINF_001527 rdf:type owl:Class ; rdfs:subClassOf ; "http://dx.doi.org/10.1016/0097-8485(94)00052-G" ; "taeAminoAcid" ; rdfs:comment "{@cdk.cite BREN1995} {@cdk.cite BREN1997} {@cdk.cite WHITE2003}"@en ; rdfs:label "TAE RECON descriptors for amino acid sequences"@en ; "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."@en ; "TAERECONDescriptorsForAminoAcidSequences"@en . ### http://semanticscience.org/resource/CHEMINF_001528 rdf:type owl:Class ; rdfs:subClassOf ; "weightedPath" ; rdfs:label "weighted path"@en ; "The weighted path (molecular ID) descriptors were described by Randic and they characterize molecular branching."@en ; "WeightedPath"@en . ### http://semanticscience.org/resource/CHEMINF_001529 rdf:type owl:Class ; rdfs:subClassOf ; "WHIM" ; rdfs:comment "Todeschini, R. and Gramatica, P.. New 3D Molecular Descriptors: The WHIM theory and QAR Applications, Persepectives in Drug Discovery and Design. 1998, pp. 355-380. Mixed descriptors: molecular size, shape, symmetry, and atom distribution and density. Uses 3D coordinates, PCA and it calculates 10 descriptors."@en ; rdfs:label "WHIM"@en ; "Holistic descriptors described by Todeschini et al."@en ; "WHIM"@en . ### http://semanticscience.org/resource/CHEMINF_001530 rdf:type owl:Class ; rdfs:subClassOf ; "autoCorrelationCharge" ; rdfs:comment "ATSc1 - ATSc5"@en ; rdfs:label "Moreau-Broto Autocorrelation (charge) descriptors"@en ; "The Moreau-Broto autocorrelation descriptors using partial charges."@en ; "MoreauMinusBrotoAutocorrelation(charge)Descriptors"@en . ### http://semanticscience.org/resource/CHEMINF_001531 rdf:type owl:Class ; rdfs:subClassOf ; "autoCorrelationMass" ; rdfs:comment "ATSm1 - ATSm5"@en ; rdfs:label "Moreau-Broto autocorrelation (mass) descriptors"@en ; "The Moreau-Broto autocorrelation descriptors using atomic weight."@en ; "MoreauMinusBrotoAutocorrelation(mass)Descriptors"@en . ### http://semanticscience.org/resource/CHEMINF_001532 rdf:type owl:Class ; rdfs:subClassOf ; "autoCorrelationPolarizability" ; rdfs:comment "ATSp1 - ATSp5"@en ; rdfs:label "Moreau-Broto autocorrelation (polarizability) descriptors"@en ; "The Moreau-Broto autocorrelation descriptors using polarizability."@en ; "MoreauMinusBrotoAutocorrelation(polarizability)Descriptors"@en . ### http://semanticscience.org/resource/CHEMINF_001533 rdf:type owl:Class ; rdfs:subClassOf ; "carbonTypes" ; rdfs:comment "C1SP1, C2SP1, C1SP2, C2SP2, C3SP2, C1SP3, C2SP3, C3SP3, C4SP3"@en ; rdfs:label "carbon types"@en ; "Characterizes the carbon connectivity in terms of hybridization"@en ; "CarbonTypes"@en . ### http://semanticscience.org/resource/CHEMINF_001534 rdf:type owl:Class ; rdfs:subClassOf ; "chi0C" ; rdfs:label "carbon connectivity index (order 0)"@en ; "Descriptor that calculates the carbon connectivity index (order 0). "@en ; "CarbonConnectivityIndex(order0)"@en . ### http://semanticscience.org/resource/CHEMINF_001535 rdf:type owl:Class ; rdfs:subClassOf ; "chi0v" ; rdfs:label "valence connectivity index (order 0)"@en ; "Descriptor that calculates atomic valence connectivity index (order 0). "@en ; "ValenceConnectivityIndex(order0)"@en . ### http://semanticscience.org/resource/CHEMINF_001536 rdf:type owl:Class ; rdfs:subClassOf ; "chi0vC" ; rdfs:label "valence carbon connectivity index (order 0)"@en ; "Descriptor that calculates carbon valence connectivity index (order 0)."@en ; "ValenceCarbonConnectivityIndex(order0)"@en . ### http://semanticscience.org/resource/CHEMINF_001537 rdf:type owl:Class ; rdfs:subClassOf ; "chi1C" ; rdfs:label "carbon connectivity index (order 1)"@en ; "Descriptor that calculates carbon connectivity index (order 1). "@en ; "CarbonConnectivityIndex(order1)"@en . ### http://semanticscience.org/resource/CHEMINF_001538 rdf:type owl:Class ; rdfs:subClassOf ; "chi1v" ; rdfs:label "valence connectivity index (order 1)"@en ; "Descriptor that calculates atomic valence connectivity index (order 1). "@en ; "ValenceConnectivityIndex(order1)"@en . ### http://semanticscience.org/resource/CHEMINF_001539 rdf:type owl:Class ; rdfs:subClassOf ; "chi1vC" ; rdfs:label "valence carbon connectivity index (order 1)"@en ; "Descriptor that calculates carbon valence connectivity index (order 1). "@en ; "ValenceCarbonConnectivityIndex(order1)"@en . ### http://semanticscience.org/resource/CHEMINF_001540 rdf:type owl:Class ; rdfs:subClassOf ; "distanceToAtom" ; rdfs:label "distance to atom"@en ; "Descriptor that calculates the 3D distance between two atoms."@en ; "DistanceToAtom"@en . ### http://semanticscience.org/resource/CHEMINF_001541 rdf:type owl:Class ; rdfs:subClassOf ; "effectivePolarizability" ; rdfs:comment "EffectiveAtomPolarizabilityDescriptor, effAtomPol"@en ; rdfs:label "effective polarizability"@en ; "Descriptor that calculates the effective polarizability of a given heavy atom."@en ; "EffectivePolarizability"@en . ### http://semanticscience.org/resource/CHEMINF_001542 rdf:type owl:Class ; rdfs:subClassOf ; "hybratio" ; rdfs:comment "It reports the fraction of sp3 carbons to sp2 carbons as Nsp3/ (Nsp3 + Nsp2). The original form of the descriptor (i.e., simple ratio) has been used to characterize molecular complexity, especially in the are of natural products , which usually have a high value of the sp3 to sp2 ratio. Other short names: HybridizationRatio, HybRatio."@en ; rdfs:label "hybridization ratio"@en ; "Characterizes molecular complexity in terms of carbon hybridization states."@en ; "HybridizationRatio"@en . ### http://semanticscience.org/resource/CHEMINF_001543 rdf:type owl:Class ; rdfs:subClassOf ; "kierValues" ; rdfs:comment "Kier and Hall kappa molecular shape indices compare the molecular graph with minimal and maximal molecular graphs. First kappa shape index is given by n ( n - 1 ) 2 m 2 , second kappa shape index is given by ( n - 1 ) ( n - 2 ) 2 p 2 2 and third kappa shape index is given by ( n - 1 ) ( n - 3 ) 2 p 3 2 for odd n and ( n - 3 ) ( n - 2 ) 2 p 3 2 for enev n, where n denotes the number of atoms in the hydrogen suppressed graph, m is the number of bonds in the hydrogen suppressed graph. Also, let p2 denote the number of paths of length 2 and let p3 denote the number of paths of length 3. Other short names: KappaShapeIndices, Kier1, Kier2, Kier3."@en ; rdfs:label "Kier and Hall kappa molecular shape indices"@en ; "Descriptor that calculates Kier and Hall kappa molecular shape indices."@en ; "KierAndHallKappaMolecularShapeIndices"@en . ### http://semanticscience.org/resource/CHEMINF_001544 rdf:type owl:Class ; rdfs:subClassOf ; "http://dx.doi.org/10.1002/ange.19850970818" ; "partialPiCharge" ; rdfs:comment "Other short_name: pepe."@en ; rdfs:label "partial pi charge"@en ; "Descriptor that calculates pi partial charges in pi-bonded systems of an heavy atom based on based on Gasteiger H.Saller (PEPE)."@en ; "PartialPiCharge"@en . ### http://semanticscience.org/resource/CHEMINF_001545 rdf:type owl:Class ; rdfs:subClassOf ; "http://dx.doi.org/10.1016/0040-4020(80)80168-2" ; "partialSigmaCharge" ; rdfs:label "partial sigma charge"@en ; "Descriptor that calculates sigma partial charges in sigma-bonded systems (PEOE) of an heavy atom based on Gasteiger Marsili."@en ; "PartialSigmaCharge"@en . ### http://semanticscience.org/resource/CHEMINF_001546 rdf:type owl:Class ; rdfs:subClassOf ; "piElectronegativity" ; rdfs:comment "Pi electronegativity is given by X = a + b q + c ( q 2 ) , where a, b and c are Gasteiger Marsili parameters, and q is the sigma charge. Other short_name: elecPiA."@en ; rdfs:label "pi electronegativity"@en ; "Descriptor that returns the pi electronegativity for a given atom."@en ; "PiElectronegativity"@en . ### http://www.blueobelisk.org/ontologies/chemoinformatics-algorithms/#AtomicDescriptor rdf:type owl:Class . ### Generated by the OWL API (version 5.1.18) https://github.com/owlcs/owlapi/