@prefix bibo: . @prefix dcat: . @prefix dcatap: . @prefix dcterms: . @prefix ddoc: . @prefix foaf: . @prefix ns1: . @prefix ns2: . @prefix ns3: . @prefix owl: . @prefix prov: . @prefix rdf: . @prefix rdfs: . @prefix skos: . @prefix ssbd: . @prefix swrl: . @prefix vann: . @prefix widoco: . @prefix xsd: . a dcterms:RightsStatement ; vann:usageNote "Disclosure of this data could cause damage to interested parties such as public administrations and businesses. It may refer to personal and professional information as well as to information in the context of business, commerce or trade."@en ; rdfs:isDefinedBy ; skos:definition "Information that is not disclosed."@en ; skos:prefLabel "confidential"@en . a dcterms:RightsStatement ; vann:usageNote "This category may include resources that contain sensitive or personal information."@en ; rdfs:isDefinedBy ; skos:definition "Not publicly accessible for privacy, security or other reasons."@en ; skos:prefLabel "non-public"@en . a dcterms:RightsStatement ; vann:usageNote "Permissible obstacles include registration and request for API keys, as long as anyone can request such registration and/or API keys."@en ; rdfs:isDefinedBy ; skos:definition "Publicly accessible by everyone."@en ; skos:prefLabel "public"@en . a dcterms:RightsStatement ; vann:usageNote "This category may include resources that require payment, resources shared under non-disclosure agreements, resources for which the publisher or owner has not yet decided if they can be publicly released."@en ; rdfs:isDefinedBy ; skos:definition "Only available under certain conditions."@en ; skos:prefLabel "restricted"@en . a dcterms:RightsStatement ; rdfs:isDefinedBy ; skos:definition "Sensitive non-classified (SNC) information, information whose unauthorised disclosure could cause damage to the Commission or other interested parties such as businesses, companies, intellectual property or personal data but which is not EU classified information."@en ; skos:prefLabel "sensitive"@en . ns2:RO_0000056 a owl:ObjectProperty ; rdfs:label "participates in"@en, "participates_in"@en ; ns2:IAO_0000111 "participates in"@en ; ns2:IAO_0000112 "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 ; ns2:IAO_0000115 "a relation between a continuant and a process, in which the continuant is somehow involved in the process"@en ; ns2:IAO_0000118 "participates_in"@en ; ns3:hasAlternativeId "OBO_REL:0000020"^^xsd:string ; ns3:hasOBONamespace "relationship"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subPropertyOf ssbd:participatesTo ; skos:prefLabel "participatesIn"@en . dcterms:abstract a owl:AnnotationProperty ; rdfs:isDefinedBy . dcterms:accessRights a owl:ObjectProperty ; vann:usageNote "Access Rights may include information regarding access or restrictions based on privacy, security, or other policies. The following preferred Rights Statement individuals are defined: `accr:PUBLIC`, `accr:NON_PUBLIC`, `accr:CONFIDENTIAL`, `accr:RESTRICTED`, `accr:SENSITIVE`"@en ; rdfs:domain dcat:Resource ; rdfs:isDefinedBy ; rdfs:range dcterms:RightsStatement ; rdfs:subPropertyOf ssbd:hasProperty ; skos:definition "Information about who can access the resource or an indication of its security status."@en ; skos:prefLabel "accessRights"@en . dcterms:creator a owl:ObjectProperty ; rdfs:domain dcat:Resource ; rdfs:isDefinedBy ; rdfs:range foaf:Agent ; rdfs:subPropertyOf ssbd:wasAttributedTo ; skos:definition "An entity responsible for producing the resource."@en ; skos:prefLabel "creator"@en . dcterms:description a owl:AnnotationProperty ; rdfs:label "description"@en ; dcterms:description "Description may include but is not limited to: an abstract, a table of contents, a graphical representation, or a free-text account of the resource."@en ; rdfs:comment "An account of the resource."@en ; rdfs:isDefinedBy , . dcterms:format a owl:AnnotationProperty ; vann:usageNote "dcat:mediaType SHOULD be used if the type of the distribution is defined by [IANA](https://www.w3.org/TR/vocab-dcat-3/#bib-iana-media-types)."@en ; rdfs:domain dcat:Distribution ; rdfs:isDefinedBy ; skos:definition "The file format of the Distribution."@en ; skos:prefLabel "format"@en . dcterms:identifier a owl:AnnotationProperty ; vann:usageNote "Recommended practice is to identify the resource by means of a string conforming to an identification system. Examples include International Standard Book Number (ISBN), Digital Object Identifier (DOI), and Uniform Resource Name (URN). Persistent identifiers should be provided as HTTP URIs."@en ; rdfs:domain foaf:Agent ; rdfs:isDefinedBy ; skos:definition "URI or other unique identifier of the resource being described."@en ; skos:prefLabel "identifier"@en . dcterms:issued a owl:DatatypeProperty ; rdfs:domain dcat:Resource ; rdfs:isDefinedBy ; rdfs:range xsd:dateTime ; skos:altLabel "issued"@en ; skos:definition "The date of formal issuance (e.g., publication) of the resource."@en ; skos:prefLabel "releaseDate"@en . dcterms:license a owl:ObjectProperty ; rdfs:domain dcat:Resource ; rdfs:isDefinedBy ; rdfs:range dcterms:LicenseDocument ; rdfs:subPropertyOf ssbd:hasProperty ; skos:definition "A licence under which the resource is made available."@en ; skos:prefLabel "license"@en . dcterms:rightsHolder a owl:ObjectProperty ; rdfs:label "rightsHolder"@en ; dcterms:description "A person or organization owning or managing rights over the resource."@en ; rdfs:isDefinedBy , ; rdfs:range foaf:Agent ; rdfs:subPropertyOf ssbd:isRepresentedBy . dcterms:source a owl:AnnotationProperty ; rdfs:comment "This property is intended to be used with non-literal values. The described resource may be derived from the related resource in whole or in part. Best practice is to identify the related resource by means of a URI or a string conforming to a formal identification system."@en ; rdfs:isDefinedBy ; skos:definition "A related resource from which the described resource is derived."@en ; skos:prefLabel "source"^^xsd:string . dcterms:title a owl:AnnotationProperty ; vann:usageNote "This property can be repeated for parallel language versions of the name."@en ; rdfs:domain dcat:Resource ; rdfs:isDefinedBy ; rdfs:range rdf:langString ; skos:definition "A name given to the resource."@en ; skos:prefLabel "title"@en . bibo:doi a owl:AnnotationProperty ; rdfs:isDefinedBy . vann:preferredNamespacePrefix a owl:AnnotationProperty ; rdfs:isDefinedBy . vann:preferredNamespaceUri a owl:AnnotationProperty ; rdfs:isDefinedBy . a owl:Class ; rdfs:label "atomic polarizability sum"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "atomic polarizability sum is the sum of the atomic polarizabilities (including implicit hydrogens)."@en ; skos:prefLabel "AtomicPolarizabilitySum"@en . a owl:Class ; rdfs:label "partial positive surface area"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "PPSA-1"@en ; skos:definition "sum of surface area on positive parts of molecule"@en ; skos:prefLabel "PartialPositiveSurfaceArea"@en . a owl:Class ; rdfs:label "PPSA-2"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "PPSA-2"@en ; skos:definition "partial positive surface area * total positive charge on the molecule"@en ; skos:prefLabel "PPSAMinus2"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; owl:disjointWith ; skos:definition "R stereochemical descriptor"@en ; skos:prefLabel "RStereochemicalDescriptor"@en . a owl:Class ; rdfs:label "charge weighted partial positive surface area"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "PPSA-3"@en ; skos:definition "charge weighted partial positive surface area"@en ; skos:prefLabel "ChargeWeightedPartialPositiveSurfaceArea"@en . a owl:Class ; rdfs:label "atomic order"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ], [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_33250 ], ; skos:definition "Atomic order is an atomic descriptor that specifies the ordinal position of an atom."@en ; skos:prefLabel "AtomicOrder"@en . a owl:Class ; rdfs:label "partial negative surface area"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "PNSA-1"@en ; skos:definition "sum of surface area on negative parts of molecule"@en ; skos:prefLabel "PartialNegativeSurfaceArea"@en . a owl:Class ; rdfs:label "PNSA-2"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "PNSA-2"@en ; skos:definition "partial negative surface area * total negative charge on the molecule"@en ; skos:prefLabel "PNSAMinus2"@en . a owl:Class ; rdfs:label "SMARTS descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "A SMARTS descriptor is a molecular structure descriptor that conforms to the SMARTS specification."@en ; skos:prefLabel "SMARTSDescriptor"@en . a owl:Class ; rdfs:label "zagreb index"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "The sum of the squared atom degrees of all heavy atoms."@en ; skos:prefLabel "ZagrebIndex"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; owl:disjointWith ; skos:definition "+ stereochemical descriptor"@en ; skos:prefLabel "PlusStereochemicalDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; owl:disjointWith ; skos:definition "D stereochemical descriptor"@en ; skos:prefLabel "DStereochemicalDescriptor"@en . a owl:Class ; rdfs:label "chemical connectivity table"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "A chemical connectivity table is a structure descriptor which consists of a connection table representing bonds between atoms in a molecular entity."@en ; skos:prefLabel "ChemicalConnectivityTable"@en . a owl:Class ; rdfs:label "MOLfile"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A MOLfile is a file which contains a MOLfile encoding of a chemical structure representation. It is the concretization of a MOLfile descriptor."@en ; skos:prefLabel "MOLfile"@en . a owl:Class ; rdfs:label "bond order descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A bond order descriptor is a descriptor associated with a bond in a chemical entity which indicates the order of the bond (single, double or triple)."@en ; skos:prefLabel "BondOrderDescriptor"@en . a owl:Class ; rdfs:label "functional group descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "A functional group descriptor is a structural descriptor which describes specific groups of atoms within molecules that are responsible for the characteristic chemical reactions of those molecules."@en ; skos:prefLabel "FunctionalGroupDescriptor"@en . a owl:Class ; rdfs:label "neutron count"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_33250 ], ; skos:definition "The (integer) number of neutrons in the atoms nucleus."@en ; skos:prefLabel "NeutronCount"@en . a owl:Class ; rdfs:label "proton count"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_33250 ], ; skos:definition "The (integer) number of protons in the atoms nucleus."@en ; skos:prefLabel "ProtonCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Cis stereochemical descriptor"@en ; skos:prefLabel "CisStereochemicalDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Trans stereochemical descriptor"@en ; skos:prefLabel "TransStereochemicalDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_33250 ], ; skos:definition "Atomic mass descriptor"@en ; skos:prefLabel "AtomicMassDescriptor"@en . a owl:Class ; rdfs:label "atomic degree"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_33250 ], ; skos:definition "The integer number of non-H substituents of an atom."@en ; skos:prefLabel "AtomicDegree"@en . a owl:Class ; rdfs:label "atomic valence"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_33250 ], ; skos:definition "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 ; skos:prefLabel "AtomicValence"@en . a owl:Class ; rdfs:label "atomic hardness descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_33250 ], ; skos:definition "An atomic hardness descriptor is an atomic descriptor that estimates the difference between the ionization potential and the electron affinity of a given atom."@en ; skos:prefLabel "AtomicHardnessDescriptor"@en . a owl:Class ; rdfs:label "atomic softness descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_33250 ], ; skos:definition "An atomic softness descriptor is an atomic descriptor which is about the charge delocalizing ability of a given atom."@en ; skos:prefLabel "AtomicSoftnessDescriptor"@en . a owl:Class ; rdfs:label "molecular QSAR descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "A molecular QSAR descriptor is a OSAR descriptor which gives a quantitative value to some aspect of a molecular entity."@en ; skos:prefLabel "MolecularQSARDescriptor"@en . a owl:Class ; rdfs:label "cycle basis"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "The cycle basis of a molecular structure is the smallest set of cycles (closed paths) formed in the graph representation of the structure, from which all other cycles can be computed."@en ; skos:prefLabel "CycleBasis"@en . a owl:Class ; rdfs:label "trivial name"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A trivial name is a molecular entity name that is in common public use and may not be related to the structure of the molecular entity."@en ; skos:prefLabel "TrivialName"@en . a owl:Class ; rdfs:label "fused cycles"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "The fused cycles in a molecular structure are those cycles from the cycle basis which share at least one bond."@en ; skos:prefLabel "FusedCycles"@en . a owl:Class ; rdfs:label "atomic QSAR descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "An atomic QSAR descriptor is a QSAR descriptor which gives a quantitative value to some aspect of an atom which is part of a molecular entity."@en ; skos:prefLabel "AtomicQSARDescriptor"@en . a owl:Class ; rdfs:label "MOLfile descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "A MOLfile descriptor is a structure descriptor which conforms to the MOLfile format specification."@en ; skos:prefLabel "MOLfileDescriptor"@en . a owl:Class ; rdfs:label "atomic connectivity index"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_33250 ], ; skos:definition "An atomic connectivity index is an atomic descriptor that is a measure of atomic connectivity, which can take various forms (e.g. zero-order, or first-order)."@en ; skos:prefLabel "AtomicConnectivityIndex"@en . a owl:Class ; rdfs:label "Wiener path number"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Half the sum of all the distance matrix entries, topological index of atom-atom distances."@en ; skos:prefLabel "WienerPathNumber"@en . a owl:Class ; rdfs:label "formal charge descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_33250 ], ; skos:definition """The formal charge gives the charge assigned to an atom in a molecule, assuming that electrons in a chemical bond are shared equally between atoms, regardless of relative electronegativity. The formal charge of any atom in a molecule can be calculated by the following equation: FC = number of valence electrons of the atom in isolation (atom in ground state) - number of non-bonding electrons on this atom in the molecule - half the total number of electrons shared in covalent bonds with other atoms in the molecule. [source:wikipedia]"""@en ; skos:prefLabel "FormalChargeDescriptor"@en . a owl:Class ; rdfs:label "partial charge descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_33250 ], ; skos:definition "A partial charge descriptor gives the charge with an absolute value of less than one elementary charge unit (that is, smaller than the charge of the electron). [source:wikipedia]"@en ; skos:prefLabel "PartialChargeDescriptor"@en . a owl:Class ; rdfs:label "electronegativity descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_33250 ], ; skos:definition "An electronegativity descriptor is a chemical descriptor that is about the electronegativity quality of an atom."@en ; skos:prefLabel "ElectronegativityDescriptor"@en . a owl:Class ; rdfs:label "bond multiplicity descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A bond multiplicity descriptor is a chemical descriptor that in primitive cases is defined as half of the difference between the number of bonding and antibonding electrons in a particular system, but may also be defined with relation to the strength of a single bond."@en ; skos:prefLabel "BondMultiplicityDescriptor"@en . a owl:Class ; rdfs:label "bond length descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A bond length descriptor is a dimensional extent descriptor which gives the measured or predicted (idealised) length of an atom to atom bond within a chemical entity."@en ; skos:prefLabel "BondLengthDescriptor"@en . a owl:Class ; rdfs:label "Wiener polarity number descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Half the sum of all the distance matrix entries with a value of 3"@en ; skos:prefLabel "WienerPolarityNumberDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "PubChem substance identifier (SID)"@en ; skos:prefLabel "PubChemSubstanceIdentifier(SID)"@en . a owl:Class ; rdfs:label "generic SMILES descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "a generic SMILES descriptor is a SMILES descriptor that denotes only the labeled molecular graph (i.e. atoms and bonds, but no chiral or isotopic information)."@en ; skos:prefLabel "GenericSMILESDescriptor"@en . a owl:Class ; rdfs:label "charge weighted partial negative surface area"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "PNSA-3"@en ; skos:definition "charge weighted partial negative surface area"@en ; skos:prefLabel "ChargeWeightedPartialNegativeSurfaceArea"@en . a owl:Class ; rdfs:label "DPSA-1"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "DPSA-1"@en ; skos:definition "difference of PPSA-1 and PNSA-1"@en ; skos:prefLabel "DPSAMinus1"@en . a owl:Class ; rdfs:label "DPSA-2"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "DPSA-2"@en ; skos:definition "difference of FPSA-2 and PNSA-2"@en ; skos:prefLabel "DPSAMinus2"@en . a owl:Class ; rdfs:label "DPSA-3"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "DPSA-3"@en ; skos:definition "difference of PPSA-3 and PNSA-3"@en ; skos:prefLabel "DPSAMinus3"@en . a owl:Class ; rdfs:label "FPSA-1"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "FPSA-1"@en ; skos:definition "PPSA-1 / total molecular surface area"@en ; skos:prefLabel "FPSAMinus1"@en . a owl:Class ; rdfs:label "FPSA-2"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "FPSA-2"@en ; skos:definition "PPSA-2 / total molecular surface area"@en ; skos:prefLabel "FPSAMinus2"@en . a owl:Class ; rdfs:label "FPSA-3"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "FPSA-3"@en ; skos:definition "PPSA-3 / total molecular surface area"@en ; skos:prefLabel "FPSAMinus3"@en . a owl:Class ; rdfs:label "FNSA-1"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "FNSA-1"@en ; skos:definition "PNSA-1 / total molecular surface area"@en ; skos:prefLabel "FNSAMinus1"@en . a owl:Class ; rdfs:label "FNSA-2"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "FNSA-2"@en ; skos:definition "PNSA-2 / total molecular surface area"@en ; skos:prefLabel "FNSAMinus2"@en . a owl:Class ; rdfs:label "FNSA-3"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "FNSA-3"@en ; skos:definition "PNSA-3 / total molecular surface area"@en ; skos:prefLabel "FNSAMinus3"@en . a owl:Class ; rdfs:label "WPSA-1"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "WPSA-1"@en ; skos:definition "PPSA-1 * total molecular surface area / 1000"@en ; skos:prefLabel "WPSAMinus1"@en . a owl:Class ; rdfs:label "WPSA-2"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "WPSA-2"@en ; skos:definition "PPSA-2 * total molecular surface area /1000"@en ; skos:prefLabel "WPSAMinus2"@en . a owl:Class ; rdfs:label "WPSA-3"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "WPSA-3"@en ; skos:definition "PPSA-3 * total molecular surface area /1000"@en ; skos:prefLabel "WPSAMinus3"@en . a owl:Class ; rdfs:label "WNSA-1"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "WNSA-1"@en ; skos:definition "PNSA-1 * total molecular surface area /1000"@en ; skos:prefLabel "WNSAMinus1"@en . a owl:Class ; rdfs:label "WNSA-2"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "WNSA-2"@en ; skos:definition "PNSA-2 * total molecular surface area /1000"@en ; skos:prefLabel "WNSAMinus2"@en . a owl:Class ; rdfs:label "WNSA-3"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "WNSA-3"@en ; skos:definition "PNSA-3 * total molecular surface area /1000"@en ; skos:prefLabel "WNSAMinus3"@en . a owl:Class ; rdfs:label "relative positive charge"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "RPCG"@en ; skos:definition "most positive charge / total positive charge"@en ; skos:prefLabel "RelativePositiveCharge"@en . a owl:Class ; rdfs:label "relative negative charge"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "RNCG"@en ; skos:definition "most negative charge / total negative charge"@en ; skos:prefLabel "RelativeNegativeCharge"@en . a owl:Class ; rdfs:label "relative positive charge surface area"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "RPCS"@en ; skos:definition "most positive surface area * RPCG"@en ; skos:prefLabel "RelativePositiveChargeSurfaceArea"@en . a owl:Class ; rdfs:label "relative negative charge surface area"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "RNCS"@en ; skos:definition "most negative surface area * RNCG"@en ; skos:prefLabel "RelativeNegativeChargeSurfaceArea"@en . a owl:Class ; rdfs:label "THSA"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2"@en ; skos:prefLabel "THSA"@en . a owl:Class ; rdfs:label "RHSA"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "THSA / total molecular surface area"@en ; skos:prefLabel "RHSA"@en . a owl:Class ; rdfs:label "RPSA"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "TPSA / total molecular surface area"@en ; skos:prefLabel "RPSA"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Collection of 3D atomic coordinates"@en ; skos:prefLabel "CollectionOf3DAtomicCoordinates"@en . a owl:Class ; rdfs:label "molecular polarizability"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "BPol"@en ; skos:definition "Sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)"@en ; skos:prefLabel "MolecularPolarizability"@en . a owl:Class ; rdfs:label "fragment complexity descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "FragmentComplexity"@en ; skos:definition "defined as @cdk.cite{Nilakantan06}"@en ; skos:prefLabel "FragmentComplexityDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "Vertex adjacency matrix descriptor"@en ; skos:prefLabel "VertexAdjacencyMatrixDescriptor"@en . a owl:Class ; rdfs:label "Petitjean Topological Shape Index"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A measure of the anisotropy in a molecule (as per Petitjean et al)"@en ; skos:prefLabel "PetitjeanTopologicalShapeIndex"@en . a owl:Class ; rdfs:label "Petitjean Geometric Shape Index"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A measure of the anisotropy in a molecule (as per Bath et al)"@en ; skos:prefLabel "PetitjeanGeometricShapeIndex"@en . a owl:Class ; rdfs:label "Petitjean number"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "petitjeanNumber"@en ; skos:definition "the eccentricity of a vertex corresponds to the distance from that vertex to the most remote vertex in the graph. The distance is obtained from the distance matrix as the count of edges between the two vertices. If r i is the largest matrix entry in row i of the distance matrix D, then the radius is defined as the smallest of the r i . The graph diameter D is defined as the largest vertex eccentricity in the graph. Petitjean Number is the value of ( diameter - radius ) diameter ."@en ; skos:prefLabel "PetitjeanNumber"@en . a owl:Class ; rdfs:label "MLogP descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "MannholdLogP"@en ; skos:definition "A LogP descriptor based on a simple equation using the number of carbons and hetero atoms."@en ; skos:prefLabel "MLogPDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Maximal ratio of length to breadth descriptor"@en ; skos:prefLabel "MaximalRatioOfLengthToBreadthDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Minimal ratio of length to breadth descriptor"@en ; skos:prefLabel "MinimalRatioOfLengthToBreadthDescriptor"@en . a owl:Class ; ns2:IAO_0000115 """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. """^^xsd:string ; ns2:IAO_0000118 "ionization energy"^^xsd:string, "ionization enthalpy"^^xsd:string, "ionization potential"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Ionization energy descriptor"@en ; skos:prefLabel "IonizationEnergyDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "EccentricConnectivityIndex"@en ; skos:definition "Eccentric connectivity index descriptor"@en ; skos:prefLabel "EccentricConnectivityIndexDescriptor"@en . a owl:Class ; rdfs:label "acid dissociation constant"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "Ka"@en ; skos:definition "the acid dissociation constant, Ka, is quantitative measure of the strength of an acid in solution. It is the equilibrium constant for a chemical reaction known as dissociation in the context of acid-base reactions."@en ; skos:prefLabel "AcidDissociationConstant"@en . a owl:Class ; ns2:IAO_0000115 "A molecular weight descriptor calculated by a relevant module of the Pipeline Pilot software tool. "^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Molecular weight calculated by pipeline pilot"@en ; skos:prefLabel "MolecularWeightCalculatedByPipelinePilot"@en . a owl:Class ; rdfs:label "absolute SMILES descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "An absolute SMILES descriptor is an isomeric SMILES descriptor that is produced using a canonicalization algorithm. "@en ; skos:prefLabel "AbsoluteSMILESDescriptor"@en . a owl:Class ; rdfs:label "pi-system size"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ], [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:altLabel "LargestPiSystem"@en ; skos:definition "The integer number of atoms in a pi-orbital system."@en ; skos:prefLabel "PiMinussystemSize"@en . a owl:Class ; rdfs:label "bond dissociation Gibbs energy descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Bond dissociation Gibbs energy descriptor captures the Gibbs energy associated with the process of breaking the bond in question. This could be measured or calculated in vacuo or in a specific Solvent, at a given temperature and pressure. Depends on molecular conformation."@en ; skos:prefLabel "BondDissociationGibbsEnergyDescriptor"@en . a owl:Class ; rdfs:label "solvation Gibbs energy descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "The molecular entity solvation Gibbs energy descriptor reflects the Gibbs energy associated with the solvation of the molecular entity in question. This could be measured or calculated in vacuo or in a specific solvent, at a particular temperature and pressure. Depends on molecular conformation when computed."@en ; skos:prefLabel "SolvationGibbsEnergyDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Bond charge density descriptor"@en ; skos:prefLabel "BondChargeDensityDescriptor"@en . a owl:Class ; rdfs:label "aromatic atom count"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], [ a owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ], ; skos:definition "A descriptor that provides the integer count of aromatic atoms in a given molecular entity."@en ; skos:prefLabel "AromaticAtomCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "PubChem conformer identifier"@en ; skos:prefLabel "PubChemConformerIdentifier"@en . a owl:Class ; rdfs:label "bond aromaticity descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:boolean ], ; skos:definition "A bond aromaticity descriptor is an aromaticity descriptor associated with a bond within a chemical entity which indicates whether that bond belongs to an aromatic system."@en ; skos:prefLabel "BondAromaticityDescriptor"@en . a owl:Class ; rdfs:label "formation Gibbs energy descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "The formation Gibbs energy descriptor captures the Gibbs energy associated with the formation of a molecular entity, relative to the standard state of constituent atoms. This can be measured, calculated in vacuo, or calculated with respect to a specific solvent, at a particular temperature and pressure. When calculated, the formation Gibbs energy value depends on the molecular conformation."@en ; skos:prefLabel "FormationGibbsEnergyDescriptor"@en . a owl:Class ; rdfs:label "size of largest aliphatic chain"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], [ a owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ], ; skos:definition "The largest aliphatic chain size descriptor is a count descriptor that gives the integer length (number of atoms) in the largest unbranched chain of atoms that does not contain aromatic atoms, within a given molecular entity."@en ; skos:prefLabel "SizeOfLargestAliphaticChain"@en . a owl:Class ; rdfs:label "formation enthalpy descriptor"@en ; ns2:IAO_0000118 "enthalpy of formation"^^xsd:string, "heat of formation"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "Molecular entity formation enthaply descriptor captures the enthalpy associated with the formation of the molecular entity in question, relative to the standard state of constituent atoms. This could be measured or calculated in vacuo or in a specific Solvent, at a particular temperature and pressure. Depends on molecular conformation when computed."@en ; skos:prefLabel "FormationEnthalpyDescriptor"@en . a owl:Class ; rdfs:label "aromatic bond count"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], [ a owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ], ; skos:definition "A descriptor that provides the integer count of aromatic bonds in a given molecular entity."@en ; skos:prefLabel "AromaticBondCount"@en . a owl:Class ; rdfs:label "solvation entropy descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "The molecular entity solvation entropy descriptor reflects the entropy associated with the solvation of the molecular entity in question. This could be measured or calculated in vacuo or in a specific solvent, at a particular temperature and pressure. Depends on molecular conformation when computed."@en ; skos:prefLabel "SolvationEntropyDescriptor"@en . a owl:Class ; rdfs:label "solvation enthalpy descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "The molecular entity solvation enthalpy descriptor reflects the enthalpy associated with the solvation of the molecular entity in question. This could be measured or calculated in vacuo or in a specific solvent, at a particular temperature and pressure. Depends on molecular conformation when computed."@en ; skos:prefLabel "SolvationEnthalpyDescriptor"@en . a owl:Class ; rdfs:label "bond dissociation enthalpy descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Bond dissociation enthalpy descriptor captures the enthalpy associated with the process of breaking the bond in question. This could be measured or calculated in vacuo or in a specific Solvent, at a given temperature and pressure. Depends on molecular conformation."@en ; skos:prefLabel "BondDissociationEnthalpyDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], , ; skos:definition "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 ; skos:prefLabel "MeltingPointDescriptor"@en . a owl:Class ; rdfs:label "formation entropy descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "Molecular entity formaiton entropy descriptor captures the entropy associated with the formation of the molecular entity in question, relative to the standard state of constituent atoms. This could be measured or calculated in vacuo or in a specific Solvent, at a particular temperature and pressure. Depends on molecular conformation when computed."@en ; skos:prefLabel "FormationEntropyDescriptor"@en . a owl:Class ; rdfs:label "relative permittivity descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition "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 ; skos:prefLabel "RelativePermittivityDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_33250 ], ; skos:definition "Atomic charge density descriptor"@en ; skos:prefLabel "AtomicChargeDensityDescriptor"@en . a owl:Class ; rdfs:label "bond dissociation entropy descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Bond dissociation entropy descriptor captures the entropy associated with the process of breaking the bond in question. This could be measured or calculated in vacuo or in a specific Solvent, at a given temperature and pressure. Depends on molecular conformation."@en ; skos:prefLabel "BondDissociationEntropyDescriptor"@en . a owl:Class ; rdfs:label "effective rotor count"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A count descriptor that takes into account flexibility of rings and rotatable bonds."@en ; skos:prefLabel "EffectiveRotorCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Conformer volume descriptor"@en ; skos:prefLabel "ConformerVolumeDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Alanine count"@en ; skos:prefLabel "AlanineCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Arginine count"@en ; skos:prefLabel "ArginineCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Asparagine count"@en ; skos:prefLabel "AsparagineCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Aspartate count"@en ; skos:prefLabel "AspartateCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Cysteine count"@en ; skos:prefLabel "CysteineCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Phenylalanine count"@en ; skos:prefLabel "PhenylalanineCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Glutamate count"@en ; skos:prefLabel "GlutamateCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Glutamine count"@en ; skos:prefLabel "GlutamineCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Glycine count"@en ; skos:prefLabel "GlycineCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Isoleucine count"@en ; skos:prefLabel "IsoleucineCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Proline count"@en ; skos:prefLabel "ProlineCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Leucine count"@en ; skos:prefLabel "LeucineCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Lysine count"@en ; skos:prefLabel "LysineCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Methionine count"@en ; skos:prefLabel "MethionineCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Serine count"@en ; skos:prefLabel "SerineCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Threonine count"@en ; skos:prefLabel "ThreonineCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Tyrosine count"@en ; skos:prefLabel "TyrosineCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Valine count"@en ; skos:prefLabel "ValineCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Tryptophan count"@en ; skos:prefLabel "TryptophanCount"@en . a owl:Class ; rdfs:label "Highest Occupied Molecular Orbital Energy"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition "A descriptor that the energy of the highest occupied 'molecular' orbital of the chemical entity."@en ; skos:prefLabel "HighestOccupiedMolecularOrbitalEnergy"@en . a owl:Class ; rdfs:label "Lowest Unoccupied Molecular Orbital Energy"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition "A descriptor that the energy of the lowest unoccupied 'molecular' orbital of the chemical entity."@en ; skos:prefLabel "LowestUnoccupiedMolecularOrbitalEnergy"@en . a owl:Class ; rdfs:label "acidic group count"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ], [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "A descriptor that specifies the integer count of acidic groups in a given molecular entity."@en ; skos:prefLabel "AcidicGroupCount"@en . a owl:Class ; rdfs:label "basic group count"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ], [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "A descriptor that specifies the integer count of basic groups in a given molecular entity."@en ; skos:prefLabel "BasicGroupCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Hybridization descriptor (VSEPR)"@en ; skos:prefLabel "HybridizationDescriptor(VSEPR)"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Inductive atomic hardness"@en ; skos:prefLabel "InductiveAtomicHardness"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "TPSA (fragments)"@en ; skos:prefLabel "TPSA(fragments)"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "VABC volume descriptor"@en ; skos:prefLabel "VABCVolumeDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "GenBank Protein Identifier"@en ; skos:prefLabel "GenBankProteinIdentifier"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "GenBank Nucleotide Identifier"@en ; skos:prefLabel "GenBankNucleotideIdentifier"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "ALogP calculated by Pipeline Pilot"@en ; skos:prefLabel "ALogPCalculatedByPipelinePilot"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Polar surface area descriptor calculated by Pipeline Pilot"@en ; skos:prefLabel "PolarSurfaceAreaDescriptorCalculatedByPipelinePilot"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Hydrogen bond acceptor count calculated by pipeline pilot"@en ; skos:prefLabel "HydrogenBondAcceptorCountCalculatedByPipelinePilot"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Hydrogen bond donor count calculated by pipeline pilot"@en ; skos:prefLabel "HydrogenBondDonorCountCalculatedByPipelinePilot"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Rotatable bond count calculated by pipeline pilot"@en ; skos:prefLabel "RotatableBondCountCalculatedByPipelinePilot"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Rule of five violations calculated by pipeline pilot"@en ; skos:prefLabel "RuleOfFiveViolationsCalculatedByPipelinePilot"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Rule of three passes calculated by pipeline pilot"@en ; skos:prefLabel "RuleOfThreePassesCalculatedByPipelinePilot"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Medchem friendly descriptor calculated by pipeline pilot"@en ; skos:prefLabel "MedchemFriendlyDescriptorCalculatedByPipelinePilot"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "LogP calculated by ACD/Labs PhysChem software"@en ; skos:prefLabel "LogPCalculatedByACDLabsPhysChemSoftware"@en . a owl:Class ; ns2:IAO_0000115 """ACD_LogD(pH7.4) Distribution Coefficient calculated at pH7.4"""^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "LogD calculated at pH 7.4 by ACD/Labs PhysChem software"@en ; skos:prefLabel "LogDCalculatedAtPH7.4ByACDLabsPhysChemSoftware"@en . a owl:Class ; ns2:IAO_0000115 """Most acidic pKa of the molecule """^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Most acidic pKa calculated by ACD/Labs PhysChem software library"@en ; skos:prefLabel "MostAcidicPKaCalculatedByACDLabsPhysChemSoftwareLibrary"@en . a owl:Class ; ns2:IAO_0000115 """Most basic pKa of the molecule """^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Most basic pKa calculated by ACD/Labs PhysChem software library"@en ; skos:prefLabel "MostBasicPKaCalculatedByACDLabsPhysChemSoftwareLibrary"@en . a owl:Class ; ns2:IAO_0000115 """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 """^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Molecular species at pH 7.4 calculated by ACD/Labs PhysChem software"@en ; skos:prefLabel "MolecularSpeciesAtPH7.4CalculatedByACDLabsPhysChemSoftware"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Molecular weight calculated by the pubchem software library"@en ; skos:prefLabel "MolecularWeightCalculatedByThePubchemSoftwareLibrary"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Molecular formula calculated by the pubchem software library"@en ; skos:prefLabel "MolecularFormulaCalculatedByThePubchemSoftwareLibrary"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Total formal charge calculated by the pubchem software library"@en ; skos:prefLabel "TotalFormalChargeCalculatedByThePubchemSoftwareLibrary"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Monoisotopic mass calculated by the pubchem software library"@en ; skos:prefLabel "MonoisotopicMassCalculatedByThePubchemSoftwareLibrary"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Exact mass calculated by pubchem software library"@en ; skos:prefLabel "ExactMassCalculatedByPubchemSoftwareLibrary"@en . a owl:Class ; ns2:IAO_0000115 "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. "^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Pubchem depositor-supplied molecular entity name"@en ; skos:prefLabel "PubchemDepositorMinussuppliedMolecularEntityName"@en . a owl:Class ; rdfs:label "logD calculated at pH 5.5 by ACD/Labs PhysChem software library version 12.01"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Octanol-water distribution coefficient calculated at pH 5.5 by ACD/Labs PhysChem software library version 12.01."@en ; skos:prefLabel "LogDCalculatedAtPH5.5ByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . a owl:Class ; rdfs:label "hydrogen bond acceptor count calculated by ACD/Labs PhysChem software library version 12.01"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Hydrogen bond acceptor count that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; skos:prefLabel "HydrogenBondAcceptorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . a owl:Class ; rdfs:label "hydrogen bond donor count calculated by ACD/Labs PhysChem software library version 12.01"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Hydrogen bond donor count that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; skos:prefLabel "HydrogenBondDonorCountCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . a owl:Class ; rdfs:label "Boiling point at 760 mmHg pressure calculated by ACD/Labs PhysChem software library version 12.01"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "The boiling point of a substance at 760 mmHg pressure that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; skos:prefLabel "BoilingPointAt760MmHgPressureCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . a owl:Class ; rdfs:label "number of freely rotating bonds calculated by ACD/Labs PhysChem software library version 12.01"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Number of freely rotating bonds that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; skos:prefLabel "NumberOfFreelyRotatingBondsCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . a owl:Class ; rdfs:label "polar surface area calculated by ACD/Labs PhysChem software library version 12.01"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Polar surface area that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; skos:prefLabel "PolarSurfaceAreaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . a owl:Class ; rdfs:label "molecular weight of the corresponding free base"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "The molecular weight for the free base chemical structure matching this chemical structure."@en ; skos:prefLabel "MolecularWeightOfTheCorrespondingFreeBase"@en . a owl:Class ; rdfs:label "molar refractivity calculated by ACD/Labs PhysChem software library version 12.01"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Molar refractivity that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; skos:prefLabel "MolarRefractivityCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . a owl:Class ; rdfs:label "index of refraction calculated by ACD/Labs PhysChem software library version 12.01"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Index of refraction that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; skos:prefLabel "IndexOfRefractionCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . a owl:Class ; rdfs:label "molar volume calculated by ACD/Labs PhysChem software library version 12.01"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Molar volume that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; skos:prefLabel "MolarVolumeCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . a owl:Class ; rdfs:label "density calculated by ACD/Labs PhysChem software library version 12.01"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Density that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; skos:prefLabel "DensityCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . a owl:Class ; rdfs:label "flash point calculated by ACD/Labs PhysChem software library version 12.01"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Flash point that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; skos:prefLabel "FlashPointCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . a owl:Class ; rdfs:label "enthalpy of vaporization calculated by ACD/Labs PhysChem software library version 12.01"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Enthalpy of vaporization that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; skos:prefLabel "EnthalpyOfVaporizationCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . a owl:Class ; rdfs:label "vapour pressure calculated by ACD/Labs PhysChem software library version 12.01"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Vapour pressure that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; skos:prefLabel "VapourPressureCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . a owl:Class ; rdfs:label "organic carbon adsorption coefficient at pH 5.5 calculated by ACD/Labs PhysChem software library version 12.01"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Organic carbon adsorption coefficient at pH 5.5 that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; skos:prefLabel "OrganicCarbonAdsorptionCoefficientAtPH5.5CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . a owl:Class ; rdfs:label "organic carbon adsorption coefficient at pH 7.4 calculated by ACD/Labs PhysChem software library version 12.01"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Organic carbon adsorption coefficient at pH 7.4 that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; skos:prefLabel "OrganicCarbonAdsorptionCoefficientAtPH7.4CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . a owl:Class ; rdfs:label "bioconcentration factor at pH 5.5 calculated by ACD/Labs PhysChem software library version 12.01"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Bioconcentration factor at pH 7.4 that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; skos:prefLabel "BioconcentrationFactorAtPH5.5CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . a owl:Class ; rdfs:label "bioconcentration factor at pH 7.4 calculated by ACD/Labs PhysChem software library version 12.01"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Bioconcentration factor at pH 7.4 that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; skos:prefLabel "BioconcentrationFactorAtPH7.4CalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . a owl:Class ; rdfs:label "number of rule of five violations calculated by ACD/Labs PhysChem software library version 12.01"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Number of rule of five violations for a chemical structure that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; skos:prefLabel "NumberOfRuleOfFiveViolationsCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . a owl:Class ; rdfs:label "surface tension calculated by ACD/Labs PhysChem software library version 12.01"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Surface tension, in dyne per centimetre, that has been calculated by ACD/Labs PhysChem software library version 12.01."@en ; skos:prefLabel "SurfaceTensionCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Covalent unit count generated by pubchem software library"@en ; skos:prefLabel "CovalentUnitCountGeneratedByPubchemSoftwareLibrary"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Defined atom stereocenter count generated by the pubchem software library"@en ; skos:prefLabel "DefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Defined bond stereocenter count generated by pubchem software library"@en ; skos:prefLabel "DefinedBondStereocenterCountGeneratedByPubchemSoftwareLibrary"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Isotope atom count generated by pubchem software library"@en ; skos:prefLabel "IsotopeAtomCountGeneratedByPubchemSoftwareLibrary"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Heavy atom count generated by pubchem software library"@en ; skos:prefLabel "HeavyAtomCountGeneratedByPubchemSoftwareLibrary"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Undefined atom stereocenter count generated by the pubchem software library"@en ; skos:prefLabel "UndefinedAtomStereocenterCountGeneratedByThePubchemSoftwareLibrary"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Undefined bond stereocenter count generated by the pubchem software library"@en ; skos:prefLabel "UndefinedBondStereocenterCountGeneratedByThePubchemSoftwareLibrary"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Canonical smiles generated by OEChem"@en ; skos:prefLabel "CanonicalSmilesGeneratedByOEChem"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Isomeric SMILES generated by OEChem"@en ; skos:prefLabel "IsomericSMILESGeneratedByOEChem"@en . a owl:Class ; ns2:IAO_0000115 "A descriptor that specifies the integer count of aromatic cycles in a given molecular entity."^^xsd:string ; ns2:IAO_0000118 "aromatic rings"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Aromatic cycle count"@en ; skos:prefLabel "AromaticCycleCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "IUPAC Name generated by LexiChem"@en ; skos:prefLabel "IUPACNameGeneratedByLexiChem"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Hydrogen bond donor count calculated by cactvs"@en ; skos:prefLabel "HydrogenBondDonorCountCalculatedByCactvs"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Hydrogen bond acceptor count calculated by cactvs"@en ; skos:prefLabel "HydrogenBondAcceptorCountCalculatedByCactvs"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Rotatable bond count calculated by cactvs"@en ; skos:prefLabel "RotatableBondCountCalculatedByCactvs"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Structure complexity calculated by cactvs"@en ; skos:prefLabel "StructureComplexityCalculatedByCactvs"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Tautomer count calculated by cactvs"@en ; skos:prefLabel "TautomerCountCalculatedByCactvs"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "TPSA calculated by cactvs"@en ; skos:prefLabel "TPSACalculatedByCactvs"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Xlogp3 calculated by the xlogp3 software"@en ; skos:prefLabel "Xlogp3CalculatedByTheXlogp3Software"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "InChI calculated by library version 1.0.4"@en ; skos:prefLabel "InChICalculatedByLibraryVersion1.0.4"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "InChIKey generated by software version 1.0.4"@en ; skos:prefLabel "InChIKeyGeneratedBySoftwareVersion1.0.4"@en . a owl:Class ; rdfs:label "chemical graph"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A chemical graph is a structural descriptor in which the connectivity and constitution of the chemical entity are described in terms of a mathematical graph, usually with atoms as vertices and bonds as edges, but other variants exist."@en ; skos:prefLabel "ChemicalGraph"@en . a owl:Class ; rdfs:label "ChemSpider identifier"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Database identifier used by ChemSpider."@en ; skos:prefLabel "ChemSpiderIdentifier"@en . a owl:Class ; rdfs:label "DrugBank identifier"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Database identifier used by DrugBank."@en ; skos:prefLabel "DrugBankIdentifier"@en . a owl:Class ; rdfs:label "ChEBI identifier"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Database identifier used by ChEBI."@en ; skos:prefLabel "ChEBIIdentifier"@en . a owl:Class ; rdfs:label "HMDB identifier"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Database identifier used by Human Metabolome Database."@en ; skos:prefLabel "HMDBIdentifier"@en . a owl:Class ; rdfs:label "KEGG identifier"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Database identifier used by KEGG."@en ; skos:prefLabel "KEGGIdentifier"@en . a owl:Class ; rdfs:label "Reactome identifier"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Database identifier used by Reactome."@en ; skos:prefLabel "ReactomeIdentifier"@en . a owl:Class ; rdfs:label "ChEMBL identifier"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Identifier used by the ChEMBL database for compounds, assays, target, etc."@en ; skos:prefLabel "ChEMBLIdentifier"@en . a owl:Class ; ns2:IAO_0000115 """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. """^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Structural alert count"@en ; skos:prefLabel "StructuralAlertCount"@en . a owl:Class ; ns2:IAO_0000115 """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."""^^xsd:string ; ns2:IAO_0000118 "QED weighted"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Weighted quantitative estimate of drug-likeness"@en ; skos:prefLabel "WeightedQuantitativeEstimateOfDrugMinuslikeness"@en . a owl:Class ; rdfs:label "freezing point descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition "A descriptor that indicates the temperature at which a chemical substance undergoes a state transition from gas or liquid to solid, under standard conditions."@en ; skos:prefLabel "FreezingPointDescriptor"@en . a owl:Class ; rdfs:label "Henry's Law constant"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition """Henry's law, formulated by William Henry in 1803, states "At a constant temperature, the amount of a given gas that dissolves in a given type and volume of liquid is directly proportional to the partial pressure of that gas in equilibrium with that liquid." Henry's law can be put into mathematical terms (at constant temperature) as p = kHc where p is the partial pressure of the solute in the gas above the solution, c is the concentration of the solute and kH is a constant with the dimensions of pressure divided by concentration. The constant, known as the Henry's law constant, depends on the solute, the solvent and the temperature."""@en ; skos:prefLabel "HenrysLawConstant"@en . a owl:Class ; rdfs:label "atmospheric OH rate constant"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition "A physical descriptor for the rate constant of a reaction of a chemical entity with OH. This is used to describe the atmospheric behaviour (i.e. stability) of the entity. "@en ; skos:prefLabel "AtmosphericOHRateConstant"@en . a owl:Class ; rdfs:label "upper explosive limit descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition "A physical descriptor for the upper explosive limit of the entity in air as a percentage by volume at room temperature. "@en ; skos:prefLabel "UpperExplosiveLimitDescriptor"@en . a owl:Class ; rdfs:label "lower explosive limit descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition "A physical descriptor for the lower explosive limit in air as a percentage by volume at room temperature"@en ; skos:prefLabel "LowerExplosiveLimitDescriptor"@en . a owl:Class ; rdfs:label "minimum explosive concentration descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition "A physical descriptor for the minimum explosive concentration. "@en ; skos:prefLabel "MinimumExplosiveConcentrationDescriptor"@en . a owl:Class ; rdfs:label "specific gravity descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition "A physical descriptor of the ratio of the density of chemical substance to the density of a reference substance. The reference substance is usually water for liquids or air for gases. "@en ; skos:prefLabel "SpecificGravityDescriptor"@en . a owl:Class ; rdfs:label "relative density descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition "A descriptor of the relative density of gases referenced to air as 1, which indicates how many times a gas is heavier than air at the same temperature. "@en ; skos:prefLabel "RelativeDensityDescriptor"@en . a owl:Class ; rdfs:label "vapor density descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition "A descriptor of the density of a vapour in relation in that of hydrogen, defined as the mass of a certain volume of the given substance divided by the mass of the same volume of hydrogen. "@en ; skos:prefLabel "VaporDensityDescriptor"@en . a owl:Class ; rdfs:label "odor detection threshold descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition "A physical descriptor for the lowest concentration of an odorant chemical entity that is perceivable by the human sense of smell. "@en ; skos:prefLabel "OdorDetectionThresholdDescriptor"@en . a owl:Class ; rdfs:label "pH descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition "A physical descriptor which gives a measure of the acidity or basicity of an aqueous solution, defined as the decimal logarithm of the reciprocal of the hydrogen ion activity in a solution. "@en ; skos:prefLabel "PHDescriptor"@en . a owl:Class ; rdfs:label "evaporation rate descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition "A physical descriptor of the rate of evaporation of a liquid under standard conditions. "@en ; skos:prefLabel "EvaporationRateDescriptor"@en . a owl:Class ; rdfs:label "autoignition temperature descriptor"@en ; ns2:IAO_0000118 "kindling point"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition "A physical descriptor of the lowest temperature at a substance will spontaneously ignite in a normal atmosphere without an external source of ignition. "@en ; skos:prefLabel "AutoignitionTemperatureDescriptor"@en . a owl:Class ; rdfs:label "soil half-life descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition "A physical descriptor for the time it takes for half of a portion of substance of a given type to decompose in soil under standard conditions. "@en ; skos:prefLabel "SoilHalfMinuslifeDescriptor"@en . a owl:Class ; rdfs:label "CAS registry number"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Identifier used by the Chemical Abstracts Service database."@en ; skos:prefLabel "CASRegistryNumber"@en . a owl:Class ; rdfs:label "EC number"@en, "EINECS No"@en, "European Community number"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A seven-digit identifier for chemical substances for regulatory purposes within the European Union."@en ; skos:prefLabel "ECNumber"@en, "EINECSNo"@en, "EuropeanCommunityNumber"@en . a owl:Class ; ns2:IAO_0000115 "A descriptor that specifies the integer count of metal atoms in a given chemical entity. "^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Metal atom count"@en ; skos:prefLabel "MetalAtomCount"@en . a owl:Class ; ns2:IAO_0000115 "A descriptor that specifies the integer count of oxygen atoms in a given chemical entity. "^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Oxygen atom count"@en ; skos:prefLabel "OxygenAtomCount"@en . a owl:Class ; ns2:IAO_0000115 "A molecular entity name in the ChemSpider database which has not been validated by a curator."^^xsd:string ; ns2:IAO_0000117 "Person: Colin Batchelor"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "ChemSpider unvalidated synonym"@en ; skos:prefLabel "ChemSpiderUnvalidatedSynonym"@en . a owl:Class ; ns2:IAO_0000115 "A chemical database identifier which has been validated by a curator."^^xsd:string ; ns2:IAO_0000117 "Person: Colin Batchelor"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Validated chemical database identifier"@en ; skos:prefLabel "ValidatedChemicalDatabaseIdentifier"@en . a owl:Class ; ns2:IAO_0000115 "A ChemSpider validated synonym that has been identified as a title by the ChemSpider software."^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "ChemSpider title"@en ; skos:prefLabel "ChemSpiderTitle"@en . a owl:Class ; ns2:IAO_0000117 "Person: Colin Batchelor"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Average molecular weight descriptor calculated by ACD/Labs PhysChem software library version 12.01"@en ; skos:prefLabel "AverageMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . a owl:Class ; ns2:IAO_0000117 "Person: Colin Batchelor"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Monoisotopic molecular weight descriptor calculated by ACD/Labs PhysChem software library version 12.01"@en ; skos:prefLabel "MonoisotopicMolecularWeightDescriptorCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . a owl:Class ; ns2:IAO_0000115 "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]"^^xsd:string ; ns2:IAO_0000118 "band gap"^^xsd:string, "energy gap"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Energy band gap"@en ; skos:prefLabel "EnergyBandGap"@en . a owl:Class ; ns2:IAO_0000115 "A descriptor describing the mass of the metal element component of a composite substance. "^^xsd:string ; ns2:IAO_0000118 "metal element mass"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Metal element mass descriptor"@en ; skos:prefLabel "MetalElementMassDescriptor"@en . a owl:Class ; rdfs:label "molecular formula calculated by ACD/Labs PhysChem software library version 12.01"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Molecular formula for a chemical structure as calculated by ACD/Labs PhysChem software library version 12.01."@en ; skos:prefLabel "MolecularFormulaCalculatedByACDLabsPhysChemSoftwareLibraryVersion12.01"@en . a owl:Class ; ns2:IAO_0000115 "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."^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Partition coefficient"@en ; skos:prefLabel "PartitionCoefficient"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Numeric chemical descriptor"@en ; skos:prefLabel "NumericChemicalDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Textual chemical descriptor"@en ; skos:prefLabel "TextualChemicalDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Chemical substance descriptor"@en ; skos:prefLabel "ChemicalSubstanceDescriptor"@en . a owl:Class ; rdfs:label "group of an atom"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that returns the group in the periodic table of a given atom."@en ; skos:prefLabel "GroupOfAnAtom"@en . a owl:Class ; rdfs:label "NInChI descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition "An InChI-like descriptor for nanomaterials."@en ; skos:prefLabel "NInChIDescriptor"@en . a owl:Class ; rdfs:label "TUCAN descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_36357 ], , ; skos:definition "TUCAN is an identifier based on a canonicalization and serialization algorithm that is independent of domain-specific concepts of structure and bonding."@en ; skos:prefLabel "TUCANDescriptor"@en . a owl:Class ; rdfs:label "ACD/Labs index name"@en ; ns2:IAO_0000118 "index name"^^xsd:string ; dcterms:creator ; dcterms:date "2022-07-11T08:20:10+00:00"^^xsd:dateTime ; dcterms:source "https://www.acdlabs.com/products/name/"^^xsd:anyURI ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A molecular entity name that represents the name of a molecular structure determined by the naming algorithms developed by ACD/Labs."@en ; skos:prefLabel "ACDLabsIndexName"@en . a owl:Class ; rdfs:label "InChI with fixedH layer"@en ; dcterms:creator ; dcterms:date "2022-07-11T08:22:02+00:00"^^xsd:dateTime ; dcterms:source "https://doi.org/10.1186%2Fs13321-015-0068-4"^^xsd:anyURI ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "An InChI descriptor that is not the standard and that is created with the fixedH layer option. The fixedH layer is appended to the standard InChI and lists the exact position of the tautomeric hydrogen atoms. It is useful when one wants to represent a specific tautomer of a given structure, because if the InChIs for the tautomers were created without the fixedH layer option, the normalization performed by the InChI generation program would result in these InChIs being identical."@en ; skos:prefLabel "InChIWithFixedHLayer"@en . a owl:Class ; ns2:IAO_0000115 "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. "^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "ChEBI name"@en ; skos:prefLabel "ChEBIName"@en . a owl:Class ; ns2:IAO_0000115 "Trade name of a drug compound."^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Drug trade name"@en ; skos:prefLabel "DrugTradeName"@en . a owl:Class ; ns2:IAO_0000115 "International Non-proprietary Name, defined by the WHO."^^xsd:string ; ns1:short_name "INN"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "International Non-proprietary Name"@en ; skos:prefLabel "InternationalNonMinusproprietaryName"@en . a owl:Class ; rdfs:label "Unique Ingredient Identifier"@en ; ns1:short_name "UNII"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Identifier used by the USA Food and Drug Administration."@en ; skos:prefLabel "UniqueIngredientIdentifier"@en . a owl:Class ; rdfs:label "LipidMaps identifier"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Identifier used by the LipidMaps database, http://www.lipidmaps.org/."@en ; skos:prefLabel "LipidMapsIdentifier"@en . a owl:Class ; rdfs:label "National Service Center number"@en ; ns1:short_name "NSC number"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Identifier used by the Cancer Chemotherapy National Service Center."@en ; skos:prefLabel "NationalServiceCenterNumber"@en . a owl:Class ; rdfs:label "RTECS identifier"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Identifier used by the RTECS database (http://www.cdc.gov/niosh/rtecs/)."@en ; skos:prefLabel "RTECSIdentifier"@en . a owl:Class ; rdfs:label "European Registry of Materials identifier"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Identifier used by the European Registry of Materials (https://nanocommons.github.io/identifiers/)."@en ; skos:prefLabel "EuropeanRegistryOfMaterialsIdentifier"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "SwissLipids identifier"@en ; skos:prefLabel "SwissLipidsIdentifier"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "MolMeDB identifier"@en ; skos:prefLabel "MolMeDBIdentifier"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "PDB ligand identifier"@en ; skos:prefLabel "PDBLigandIdentifier"@en . a owl:Class ; ns1:short_name "PDB identifier"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "PDB structure identifier"@en ; skos:prefLabel "PDBStructureIdentifier"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Number of rule of five violations calculated by RDKit software library version 2015_09_2"@en ; skos:prefLabel "NumberOfRuleOfFiveViolationsCalculatedByRDKitSoftwareLibraryVersion2015092"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Hydrogen bond acceptor count calculated by RDKit software library version 2015_09_2"@en ; skos:prefLabel "HydrogenBondAcceptorCountCalculatedByRDKitSoftwareLibraryVersion2015092"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Hydrogen bond donor count calculated by RDKit software library version 2015_09_2"@en ; skos:prefLabel "HydrogenBondDonorCountCalculatedByRDKitSoftwareLibraryVersion2015092"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "LogP descriptor calculated by RDKit software library version 2015_09_2"@en ; skos:prefLabel "LogPDescriptorCalculatedByRDKitSoftwareLibraryVersion2015092"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Molecular formula calculated by RDKit software library version 2015_09_2"@en ; skos:prefLabel "MolecularFormulaCalculatedByRDKitSoftwareLibraryVersion2015092"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Average molecular weight calculated by RDKit software library version 2015_09_2"@en ; skos:prefLabel "AverageMolecularWeightCalculatedByRDKitSoftwareLibraryVersion2015092"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Total polar surface area calculated by RDKit software library version 2015_09_2"@en ; skos:prefLabel "TotalPolarSurfaceAreaCalculatedByRDKitSoftwareLibraryVersion2015092"@en . a owl:Class ; rdfs:label "Bond Polarizabilities"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "Descriptor that calculates the sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)."@en ; skos:prefLabel "BondPolarizabilities"@en . a owl:Class ; rdfs:label "oxidation state"@en ; dcterms:source "https://doi.org/10.1351/goldbook.O04365"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_33250 ], , ; skos:definition "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 ; skos:prefLabel "OxidationState"@en . a owl:Class ; rdfs:label "connectivity SMILES descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A connectivity SMILES descriptor is a SMILES descriptor that does not include any stereochemical or isotopic information."@en ; skos:prefLabel "ConnectivitySMILESDescriptor"@en . a owl:Class ; rdfs:label "BCUT"@en ; bibo:doi " http://dx.doi.org/10.1021/ci980137x"^^xsd:string ; ns1:short_name "BCUT"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Eigenvalue based descriptor noted for its utility in chemical diversity."@en ; skos:prefLabel "BCUT"@en . a owl:Class ; rdfs:label "bond partial pi charge"@en ; ns1:short_name "bondPartialPiCharge"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that calculates bond-pi Partial charge of a bond by determining the difference the Partial Pi Charge on atoms A and B of a bond (based in Gasteiger Charge)."@en ; skos:prefLabel "BondPartialPiCharge"@en . a owl:Class ; rdfs:label "bond partial sigma charge"@en ; ns1:short_name "bondPartialSigmaCharge"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that calculates bond-sigma Partial charge of a bond."@en ; skos:prefLabel "BondPartialSigmaCharge"@en . a owl:Class ; rdfs:label "bond partial total charge"@en ; ns1:short_name "bondPartialTCharge"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that calculates bond-total Partial charge of a bond."@en ; skos:prefLabel "BondPartialTotalCharge"@en . a owl:Class ; rdfs:label "bond sigma electronegativity"@en ; ns1:short_name "bondSigmaElectronegativity"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that calculates of bond-Polarizability of a bond by determining the difference the Sigma electronegativity on atoms A and B of a bond."@en ; skos:prefLabel "BondSigmaElectronegativity"@en . a owl:Class ; rdfs:label "bonds to Atom"@en ; ns1:short_name "bondsToAtom"^^xsd:string ; 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:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor based on the number of bonds on the shortest path between two atoms (topological distance)."@en ; skos:prefLabel "BondsToAtom"@en . a owl:Class ; rdfs:label "chi chain indices"@en ; ns1:short_name "chiChain"^^xsd:string ; 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:isDefinedBy ; rdfs:subClassOf ; skos:definition "Evluates the simple and valence chi chain descriptors (Kier and Hall) of orders 3, 4, 5, 6 and 7. "@en ; skos:prefLabel "ChiChainIndices"@en . a owl:Class ; rdfs:label "chi cluster indices"@en ; ns1:short_name "chiCluster"^^xsd:string ; 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:isDefinedBy ; rdfs:subClassOf ; skos:definition "Evluates the simple and valence chi cluster descriptors (Kier and Hall) of orders 3, 4,5 and 6."@en ; skos:prefLabel "ChiClusterIndices"@en . a owl:Class ; rdfs:label "chi path indices"@en ; ns1:short_name "chiPath"^^xsd:string ; 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:isDefinedBy ; rdfs:subClassOf ; skos:definition "Evaluates the Kier and Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7. "@en ; skos:prefLabel "ChiPathIndices"@en . a owl:Class ; rdfs:label "chi path-cluster indices"@en ; ns1:short_name "chiPathCluster"^^xsd:string ; 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:isDefinedBy ; rdfs:subClassOf ; skos:definition "Evaluates the Kier and Hall Chi path cluster indices of orders 4,5 and 6."@en ; skos:prefLabel "ChiPathMinusclusterIndices"@en . a owl:Class ; rdfs:label "gravitational index (square and cube roots)"@en ; bibo:doi "http://dx.doi.org/10.1021/ci980029a"^^xsd:string ; ns1:short_name "gravitationalIndex_SquareAndCubeRoots"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor characterizing the mass distribution of the molecule as the square or cube root of the gravitational index."@en ; skos:prefLabel "GravitationalIndex(squareAndCubeRoots)"@en . a owl:Class ; rdfs:label "acceptor field atoms (Boehm,Klebe)"@en ; bibo:doi "http://dx.doi.org/10.1021/jm011039x"^^xsd:string ; ns1:short_name "hBondAcceptorsBoehmKlebe"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Counts the number of acceptor field atoms for a carbonyl oxygen probe using force field based definition."@en ; skos:prefLabel "AcceptorFieldAtoms(Boehm,Klebe)"@en . a owl:Class ; rdfs:label "hydrogen bond acceptors (Daylight)"@en ; ns1:short_name "hBondacceptorsDaylight"^^xsd:string ; rdfs:comment "SMILES on-line tutorial, http://www.daylight.com/dayhtml_tutorials/languages/smarts/smarts_examples.html)"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that calculates the number of hydrogen bond acceptors (by Daylight)."@en ; skos:prefLabel "HydrogenBondAcceptors(Daylight)"@en . a owl:Class ; rdfs:label "acceptors or donors field atoms (Boehm,Klebe)"@en ; bibo:doi "http://dx.doi.org/10.1021/jm011039x"^^xsd:string ; ns1:short_name "hBondAcceptorsDonorsBoehmKlebe"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Counts the number of acceptor/donor field atoms for a carbonyl oxygen or amino hydrogen probe. "@en ; skos:prefLabel "AcceptorsOrDonorsFieldAtoms(Boehm,Klebe)"@en . a owl:Class ; rdfs:label "donor field atoms (Boehm,Klebe)"@en ; bibo:doi "http://dx.doi.org/10.1021/jm011039x"^^xsd:string ; ns1:short_name "hBondDonorsBoehmKlebe"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Counts the number of donor field atoms for an amino hydrogen probe."@en ; skos:prefLabel "DonorFieldAtoms(Boehm,Klebe)"@en . a owl:Class ; rdfs:label "hydrogen bond donors (Daylight)"@en ; ns1:short_name "hBondDonorsDaylight"^^xsd:string ; rdfs:comment "SMILES on-line tutorial, http://www.daylight.com/dayhtml_tutorials/languages/smarts/smarts_examples.html)"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that calculates the number of hydrogen bond donors (by Daylight)."@en ; skos:prefLabel "HydrogenBondDonors(Daylight)"@en . a owl:Class ; rdfs:label "proton belonging to an aromatic system"@en ; ns1:short_name "isProtonInAromaticSystem"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor returns 1 if the protons is directly bonded to an aromatic system, it returns 2 if the distance between aromatic system and proton is 2 bonds, and it return 0 for other positions."@en ; skos:prefLabel "ProtonBelongingToAnAromaticSystem"@en . a owl:Class ; rdfs:label "proton belonging to a pi-system"@en ; ns1:short_name "isProtonInConjugatedPiSystem"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor returns true if the protons is directly bonded to a pi system."@en ; skos:prefLabel "ProtonBelongingToAPiMinussystem"@en . a owl:Class ; rdfs:label "Kier Hall SMARTS"@en ; bibo:doi "http://dx.doi.org/10.3390/91201004"^^xsd:string ; ns1:short_name "kierHallSmarts"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Counts the number of occurrences of the E-state fragments."@en ; skos:prefLabel "KierHallSMARTS"@en . a owl:Class ; rdfs:label "molecular distance edge"@en ; bibo:doi "http://dx.doi.org/10.1021/ci970109z"^^xsd:string ; ns1:short_name "mde"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Evaluate molecular distance edge descriptors for C, N and O."@en ; skos:prefLabel "MolecularDistanceEdge"@en . a owl:Class ; rdfs:label "moments of inertia"@en ; ns1:short_name "momentOfInertia"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration."@en ; skos:prefLabel "MomentsOfInertia"@en . a owl:Class ; rdfs:label "partial total charge (MMFF94)"@en ; ns1:short_name "partialTChargeMMFF94"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that calculates total partial charges of an heavy atom."@en ; skos:prefLabel "PartialTotalCharge(MMFF94)"@en . a owl:Class ; rdfs:label "period of an atom"@en ; ns1:short_name "period"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that returns the period in the periodic table of an atom belonging to an atom container."@en ; skos:prefLabel "PeriodOfAnAtom"@en . a owl:Class ; rdfs:label "pi-contact of two atoms"@en ; ns1:short_name "piContact"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that check if two atoms have pi-contact (this is true when there is one and the same conjugated pi-system which contains both atoms, or directly linked neighboors of the atoms)."@en ; skos:prefLabel "PiMinuscontactOfTwoAtoms"@en . a owl:Class ; rdfs:label "proton total partial charge"@en ; ns1:short_name "protonPartialCharge"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that calculates partial charges of an heavy atom and its protons based on Gasteiger Marsili (PEOE)."@en ; skos:prefLabel "ProtonTotalPartialCharge"@en . a owl:Class ; rdfs:label "RDF proton descriptor"@en ; bibo:doi "http://dx.doi.org/10.1021/ac010737m"^^xsd:string ; ns1:short_name "rdfProtonCalculatedValues"^^xsd:string ; rdfs:comment "This is a mixed descriptor: topological, geometrical and electronic descriptor."@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Calculation of RDF proton descriptor."@en ; skos:prefLabel "RDFProtonDescriptor"@en . a owl:Class ; rdfs:label "TAE RECON descriptors for amino acid sequences"@en ; bibo:doi "http://dx.doi.org/10.1016/0097-8485(94)00052-G"^^xsd:string ; ns1:short_name "taeAminoAcid"^^xsd:string ; rdfs:comment "{@cdk.cite BREN1995} {@cdk.cite BREN1997} {@cdk.cite WHITE2003}"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptors are derived from pre-calculated quantum mechanical parameters by using the paramaters for amino acids and evaluating a set of 147 descriptors for peptide sequences."@en ; skos:prefLabel "TAERECONDescriptorsForAminoAcidSequences"@en . a owl:Class ; rdfs:label "weighted path"@en ; ns1:short_name "weightedPath"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "The weighted path (molecular ID) descriptors were described by Randic and they characterize molecular branching."@en ; skos:prefLabel "WeightedPath"@en . a owl:Class ; rdfs:label "WHIM"@en ; ns1:short_name "WHIM"^^xsd:string ; 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:isDefinedBy ; rdfs:subClassOf ; skos:definition "Holistic descriptors described by Todeschini et al."@en ; skos:prefLabel "WHIM"@en . a owl:Class ; rdfs:label "Moreau-Broto Autocorrelation (charge) descriptors"@en ; ns1:short_name "autoCorrelationCharge"^^xsd:string ; rdfs:comment "ATSc1 - ATSc5"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "The Moreau-Broto autocorrelation descriptors using partial charges."@en ; skos:prefLabel "MoreauMinusBrotoAutocorrelation(charge)Descriptors"@en . a owl:Class ; rdfs:label "Moreau-Broto autocorrelation (mass) descriptors"@en ; ns1:short_name "autoCorrelationMass"^^xsd:string ; rdfs:comment "ATSm1 - ATSm5"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "The Moreau-Broto autocorrelation descriptors using atomic weight."@en ; skos:prefLabel "MoreauMinusBrotoAutocorrelation(mass)Descriptors"@en . a owl:Class ; rdfs:label "Moreau-Broto autocorrelation (polarizability) descriptors"@en ; ns1:short_name "autoCorrelationPolarizability"^^xsd:string ; rdfs:comment "ATSp1 - ATSp5"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "The Moreau-Broto autocorrelation descriptors using polarizability."@en ; skos:prefLabel "MoreauMinusBrotoAutocorrelation(polarizability)Descriptors"@en . a owl:Class ; rdfs:label "carbon types"@en ; ns1:short_name "carbonTypes"^^xsd:string ; rdfs:comment "C1SP1, C2SP1, C1SP2, C2SP2, C3SP2, C1SP3, C2SP3, C3SP3, C4SP3"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Characterizes the carbon connectivity in terms of hybridization"@en ; skos:prefLabel "CarbonTypes"@en . a owl:Class ; rdfs:label "carbon connectivity index (order 0)"@en ; ns1:short_name "chi0C"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that calculates the carbon connectivity index (order 0). "@en ; skos:prefLabel "CarbonConnectivityIndex(order0)"@en . a owl:Class ; rdfs:label "valence connectivity index (order 0)"@en ; ns1:short_name "chi0v"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that calculates atomic valence connectivity index (order 0). "@en ; skos:prefLabel "ValenceConnectivityIndex(order0)"@en . a owl:Class ; rdfs:label "valence carbon connectivity index (order 0)"@en ; ns1:short_name "chi0vC"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that calculates carbon valence connectivity index (order 0)."@en ; skos:prefLabel "ValenceCarbonConnectivityIndex(order0)"@en . a owl:Class ; rdfs:label "carbon connectivity index (order 1)"@en ; ns1:short_name "chi1C"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that calculates carbon connectivity index (order 1). "@en ; skos:prefLabel "CarbonConnectivityIndex(order1)"@en . a owl:Class ; rdfs:label "valence connectivity index (order 1)"@en ; ns1:short_name "chi1v"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that calculates atomic valence connectivity index (order 1). "@en ; skos:prefLabel "ValenceConnectivityIndex(order1)"@en . a owl:Class ; rdfs:label "valence carbon connectivity index (order 1)"@en ; ns1:short_name "chi1vC"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that calculates carbon valence connectivity index (order 1). "@en ; skos:prefLabel "ValenceCarbonConnectivityIndex(order1)"@en . a owl:Class ; rdfs:label "distance to atom"@en ; ns1:short_name "distanceToAtom"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that calculates the 3D distance between two atoms."@en ; skos:prefLabel "DistanceToAtom"@en . a owl:Class ; rdfs:label "effective polarizability"@en ; ns1:short_name "effectivePolarizability"^^xsd:string ; rdfs:comment "EffectiveAtomPolarizabilityDescriptor, effAtomPol"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that calculates the effective polarizability of a given heavy atom."@en ; skos:prefLabel "EffectivePolarizability"@en . a owl:Class ; rdfs:label "hybridization ratio"@en ; ns1:short_name "hybratio"^^xsd:string ; 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:isDefinedBy ; rdfs:subClassOf ; skos:definition "Characterizes molecular complexity in terms of carbon hybridization states."@en ; skos:prefLabel "HybridizationRatio"@en . a owl:Class ; rdfs:label "Kier and Hall kappa molecular shape indices"@en ; ns1:short_name "kierValues"^^xsd:string ; 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:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that calculates Kier and Hall kappa molecular shape indices."@en ; skos:prefLabel "KierAndHallKappaMolecularShapeIndices"@en . a owl:Class ; rdfs:label "partial pi charge"@en ; bibo:doi "http://dx.doi.org/10.1002/ange.19850970818"^^xsd:string ; ns1:short_name "partialPiCharge"^^xsd:string ; rdfs:comment "Other short_name: pepe."@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that calculates pi partial charges in pi-bonded systems of an heavy atom based on based on Gasteiger H.Saller (PEPE)."@en ; skos:prefLabel "PartialPiCharge"@en . a owl:Class ; rdfs:label "partial sigma charge"@en ; bibo:doi "http://dx.doi.org/10.1016/0040-4020(80)80168-2"^^xsd:string ; ns1:short_name "partialSigmaCharge"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that calculates sigma partial charges in sigma-bonded systems (PEOE) of an heavy atom based on Gasteiger Marsili."@en ; skos:prefLabel "PartialSigmaCharge"@en . a owl:Class ; rdfs:label "pi electronegativity"@en ; ns1:short_name "piElectronegativity"^^xsd:string ; 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:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor that returns the pi electronegativity for a given atom."@en ; skos:prefLabel "PiElectronegativity"@en . rdfs:subPropertyOf prov:wasGeneratedBy . rdfs:seeAlso a owl:AnnotationProperty ; rdfs:label "seeAlso"^^xsd:string ; rdfs:comment "Further information about the subject resource."^^xsd:string ; rdfs:isDefinedBy rdfs: . skos:altLabel a owl:AnnotationProperty ; rdfs:isDefinedBy . skos:definition a owl:AnnotationProperty ; vann:usageNote "This property can be repeated for parallel language versions of the description."@en ; rdfs:domain dcat:Resource ; rdfs:isDefinedBy ; rdfs:range rdf:langString ; skos:definition "A free-text account of the resource."@en ; skos:prefLabel "definition"@en . skos:example a owl:AnnotationProperty ; rdfs:isDefinedBy . skos:prefLabel a owl:AnnotationProperty ; rdfs:isDefinedBy . dcat:accessURL a owl:AnnotationProperty ; vann:usageNote "The resource at the access URL may contain information about how to get the Dataset."@en ; rdfs:domain dcat:Distribution ; rdfs:isDefinedBy ; rdfs:range xsd:anyURI ; skos:definition "A URL that gives access to a Distribution of the Dataset. E.g. landing page, feed, SPARQL endpoint. Use for all cases except a simple download link, in which case downloadURL is preferred."@en ; skos:prefLabel "accessURL"@en . dcat:downloadURL a owl:DatatypeProperty ; rdfs:domain dcat:Distribution ; rdfs:isDefinedBy ; rdfs:range xsd:anyURI ; skos:definition "A URL that is a direct link to a downloadable file in a given format. The format is indicated by the distribution's 'dterms:format' and/or 'dcat:mediaType'."@en ; skos:prefLabel "downloadURL"@en . dcat:keyword a owl:AnnotationProperty ; rdfs:isDefinedBy ; rdfs:range rdf:langString ; skos:definition "A keyword or tag describing the resource."@en ; skos:prefLabel "keyword"@en . dcat:theme a owl:ObjectProperty ; rdfs:label "theme"@en ; rdfs:comment "A main category of the resource. A resource can have multiple themes."@en ; rdfs:isDefinedBy , ; rdfs:subPropertyOf ssbd:hasProperty ; skos:definition "A main category of the resource. A resource can have multiple themes."@en ; skos:editorialNote "Status: English Definition text modified by DCAT revision team, all except for Italian and Czech translations are pending."@en ; skos:scopeNote "The set of skos:Concepts used to categorize the resources are organized in a skos:ConceptScheme describing all the categories and their relations in the catalog."@en . dcat:version a owl:AnnotationProperty ; vann:usageNote "DCAT does not prescribe how a version name / identifier should be specified, and refers for guidance to [DWBP]'s Best Practice 7: Provide a version indicator."@en ; rdfs:domain dcat:Resource ; rdfs:isDefinedBy ; skos:definition "Version indicator (name or identifier) of a resource."@en ; skos:prefLabel "version"@en . foaf:homepage a owl:AnnotationProperty ; rdfs:isDefinedBy . foaf:logo a owl:AnnotationProperty ; rdfs:isDefinedBy . ddoc:curator a owl:ObjectProperty ; vann:usageNote "Use `ddoc:curationDate` to refer to the date of curation."@en ; rdfs:domain dcat:Resource ; rdfs:isDefinedBy ; rdfs:range foaf:Agent ; rdfs:subPropertyOf ssbd:wasAttributedTo ; skos:definition "The agent that curated the resource."@en ; skos:prefLabel "curator"@en . a owl:ObjectProperty ; rdfs:isDefinedBy ; rdfs:range ; rdfs:subPropertyOf ssbd:hasDescription ; skos:altLabel "datamodelIRI"@en ; skos:definition "URI of a data model describing the datum/properties of a dataset."@en ; skos:prefLabel "datamodel"@en . a owl:DatatypeProperty ; rdfs:isDefinedBy ; rdfs:range xsd:string ; skos:definition "Human-readable description of the datum/property."@en ; skos:prefLabel "datumDescription"@en . a owl:DatatypeProperty ; rdfs:isDefinedBy ; rdfs:range xsd:string ; skos:definition "Name of the datum/property."@en ; skos:prefLabel "datumName"@en ; skos:scopeNote "Typically the variable name used in a program or web interface. A string without spaces."@en . a owl:DatatypeProperty ; rdfs:isDefinedBy ; rdfs:range rdf:JSON ; skos:definition "Unit of the datum/property."@en ; skos:prefLabel "datumShape"@en ; skos:scopeNote "Leave empty if scalar."@en, "List of the dimension names if the datum/property is multi-dimensional. Leave empty if it is a scalar."@en . a owl:DatatypeProperty ; rdfs:isDefinedBy ; rdfs:range xsd:string ; skos:definition "Type of the datum/property."@en ; skos:prefLabel "datumType"@en ; skos:scopeNote "Use one of bool, int, float, string. For int and float the number of bits can be added. E.g. int32, float64."@en . a owl:DatatypeProperty ; rdfs:isDefinedBy ; rdfs:range xsd:string ; skos:definition "Unit of the datum/property."@en ; skos:prefLabel "datumUnit"@en ; skos:scopeNote "Leave empty if dimensionless."@en, "Use standard SI symbols."@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "NonCrystallineMaterial"@en ; skos:definition "A solid lacking a repeating, ordered atomic structure (long-range order)."@en ; skos:prefLabel "AmorphousMaterial"@en ; skos:scopeNote "A amorphous material resembles a frozen liquid with atoms arranged randomly, unlike crystalline solids with periodic patterns, leading to properties like no sharp melting point, irregular shapes, and isotropic characteristics (uniform properties in all directions)."@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A physics-based model based on a physics equation describing the interaction between atoms."@en ; skos:prefLabel "AtomicInteractionModel"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Atomistic model that models the physical movements of atoms and molecules over time by numerically solving Newton’s equations of motion."@en ; skos:prefLabel "AtomisticMolecularDynamics"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A bonded atom that shares at least one electron to the atom-based entity of which is part of."@en ; skos:prefLabel "BondedAtom"@en ; skos:scopeNote """A real bond between atoms is always something hybrid between covalent, metallic and ionic. In general, metallic and ionic bonds have atoms sharing electrons."""@en, "The bond types that are covered by this definition are the strong electronic bonds: covalent, metallic and ionic."@en, "This class can be used to represent molecules as simplified quantum systems, in which outer molecule shared electrons are un-entangled with the inner shells of the atoms composing the molecule."@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "Ceramic"@en ; skos:definition "An inorganic non-metallic solid made from elements (metals, non-metals, semi-metals like silicon) combined into compounds (oxides, carbides, nitrides) that are typically hard, strong, brittle, corrosion-resistant, and good insulators."@en ; skos:prefLabel "CeramicMaterial"@en ; skos:scopeNote "Ceramic materials are hardened by intense heat and typically used from pottery and tiles to advanced electronics and aerospace parts."@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf , ; skos:definition "A solid material whose particles are closely and firmly packed together, resulting in a high density, solid structure without significant internal voids or cavities."@en ; skos:prefLabel "CompactMaterial"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:example "A physics-based model based on a physics equation describing the behaviour of continuum volume."@en ; skos:prefLabel "ContinuumModel"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf , ; skos:definition "A solid where atoms, ions, or molecules are arranged in a highly ordered, repeating, three-dimensional pattern, forming a crystal lattice that extends throughout the substance, giving it characteristic geometric shapes and distinct physical properties like sharp melting points, unlike amorphous solids with random structures."@en ; skos:prefLabel "CrystallineMaterial"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A statistical test that determines the statistical significance (p-value) of observing `k` or more/fewer successes in a sample drawn without replacement from a finite population. It tests if a subpopulation is over- or under-represented, often calculating `P(X>=k)` or `P(X<=k)`. It is essential for small populations where sampling changes probabilities."@en ; skos:prefLabel "CumulativeHypergeometricTest"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ssbd:hasParticipant ; owl:someValuesFrom ], ssbd:Computation ; skos:definition "A computation that provides a data output following the elaboration of some input data, using a data processing application."@en ; skos:prefLabel "DataProcessing"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A physics-based model based on a physics equation describing the behaviour of electrons."@en ; skos:example """Density functional theory. Hartree-Fock."""@en ; skos:prefLabel "ElectronicModel"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:seeAlso "https://doi.org/10.1351/goldbook.C01022"@en ; rdfs:subClassOf ; skos:altLabel "PureSubstance"@en ; skos:definition "A chemical substance composed of atoms with the same number of protons in the atomic nucleus."@en ; skos:prefLabel "ElementalSubstance"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Gas is a compressible fluid, a state of matter that has no fixed shape and no fixed volume."@en ; skos:prefLabel "Gas"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:seeAlso "https://en.wikipedia.org/wiki/Inorganic_compound"@en ; rdfs:subClassOf ; skos:definition "A chemical compound that is not organic."@en ; skos:prefLabel "InorganicCompound"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf , ; skos:definition "A liquid is a nearly incompressible fluid that conforms to the shape of its container but retains a (nearly) constant volume independent of pressure."@en ; skos:prefLabel "Liquid"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:prefLabel "ManufacturedMaterial"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:prefLabel "MaterialByForceResponse"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:example "A physics-based model based on a physics equation describing the behaviour of mesoscopic entities, i.e. a set of bounded atoms like a molecule, bead or nanoparticle."@en ; skos:prefLabel "MesoscopicModel"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Inorganic substance, consisting of one or more metallic elements."@en ; skos:prefLabel "MetallicMaterial"@en ; skos:scopeNote "Metallic materials are known for their shiny luster, excellent electrical/thermal conductivity, malleability (shapable by hammering), and ductility (can be drawn into wires), due to metallic bonding (shared electrons); they often form alloys (like steel from iron/carbon) to enhance these properties for diverse applications."@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A continuum substance made up of two or more different substances which are physically (not chemically) combined."@en ; skos:prefLabel "Mixture"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A Material occurring in nature, without the need of human intervention."@en ; skos:prefLabel "NaturalMaterial"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; owl:disjointWith ; skos:definition "A standalone atom that has no net charge."@en ; skos:prefLabel "NeutralAtom"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:seeAlso "https://en.wikipedia.org/wiki/Organic_compound"@en ; rdfs:subClassOf ; skos:definition "A chemical compound containing carbon atoms."@en ; skos:prefLabel "OrganicCompound"@en ; skos:scopeNote "The definition of organic compound is based on the IUPAC Gold Book. However, sometimes an organic compound is defined as a chemical compound that contains a carbon-hydrogen or carbon-carbon bond. Also, some carbon-containing compounds are typically not classified as organic, like carbides, carbonates, and cyanides."@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "An 'equation' that stands for a 'physical_law' by mathematically defining the relations between physics_quantities."@en ; skos:example """The Newton's equation of motion. The Schrödinger equation. The Navier-Stokes equation."""@en ; skos:prefLabel "PhysicsEquation"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A fluid in which a gas is ionized to a level where its electrical conductivity allows long-range electric and magnetic fields to dominate its behaviour."@en ; skos:prefLabel "Plasma"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A substance made of macromolecules formed by linking many smaller, repeating chemical units called monomers into long chains or networks, resulting in unique properties like toughness, elasticity, or flexibility, found in both natural forms (like DNA, protein) and synthetic plastics, rubbers, and fibers."@en ; skos:prefLabel "PolymericMaterial"@en . a owl:Class ; rdfs:isDefinedBy , "Duran, J., Reisinger A., Sands, Powders, and Grains: An Introduction to the Physics of Granular Materials. November 1999, Springer-Verlag New York, Inc., New York, ISBN 0-387-98656-1."@en ; rdfs:subClassOf ; skos:definition "A powder is a granular material composed of many very fine dry solid particles that may flow freely when shaken or tilted."@en ; skos:prefLabel "Powder"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf , ; skos:definition "A model that not only resembles the object, but also can express some of the object's functions."@en ; skos:example "A small scale replica of a plane tested in a wind gallery shares the same functionality in terms of aerodynamic behaviour of the bigger one."@en, "Pinocchio is a functional model of a boy since it imitates the external behaviour without having the internal biological structure of a human being (it is made of magic wood...)."@en ; skos:prefLabel "Replica"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A physics based model that manipulates atomic structures."@en ; skos:prefLabel "StructureManipulationModel"@en . a owl:Ontology ; dcatap:status "Under Development"^^xsd:string ; dcterms:abstract """The SSbD Core Ontology provides the semantic basis for safe and sustainability by design. The SSbD Core Ontology expands on the annotation schema provided by tripper, which again expands on the DCAT-AP. """@en ; dcterms:bibliographicCitation "xxx"^^xsd:string ; dcterms:contributor ; dcterms:created "2025-09-08"^^xsd:string ; dcterms:creator , , , , , , , ; dcterms:hasFormat ; dcterms:license "https://creativecommons.org/licenses/by/4.0/legalcode"^^xsd:string ; dcterms:publisher ; dcterms:title "SSbD Core Ontology"@en ; bibo:doi "tbd"^^xsd:string ; bibo:status ; vann:preferredNamespacePrefix "ssbd"^^xsd:string ; vann:preferredNamespaceUri "https://w3id.org/ssbd"^^xsd:string ; owl:priorVersion "0.0.0"^^xsd:string ; owl:versionIRI ; owl:versionInfo "0.0.1"^^xsd:string ; foaf:homepage ; foaf:logo ; widoco:introduction """ The SSbD Core Ontology has a modular structure and aims to cover the following features: * Allow to categorise resources (datasets, models, software, etc) according to their SSbD dimensions and categories/sub-categories. * Provenance, based on the [PROV-O](https://www.w3.org/TR/prov-o/) ontology. PROV-O is fully adapted by the SSbD Core Ontology, having the three top-level PROV-O classes, *Activity*, *Entity* and *Agent* in root. * Extension of the basic PROV-O provenance to complex scientific workflows with spatial and temporal parts. * Allow documentation of workflows that have not (yet) been executed. Such documentation is done at class-level. When executed individuals should be created for the evaluated activities and their input and output providing a full PROV-O provenance graph. * Top-level taxonomy for (advanced) materials and chemicals based on [EMMO](https://emmc.eu/emmo/) with mappings to [ChEBI](https://www.ebi.ac.uk/chebi/) for chemicals. * Categorisation models. * Strong taxonomy for relations, which are grouped into: - [parthood relations](https://ssbd-ontology.github.io/core/docs/background.html#parthood-relations), based on mereology - [causal relations](https://ssbd-ontology.github.io/core/docs/background.html#causal-relations), based on causality - [semiotic relations](https://ssbd-ontology.github.io/core/docs/background.html#semiotic-relations), based on [Pierse semiotics](https://plato.stanford.edu/entries/peirce-semiotics/) Separate reference documentations exists for the following sub-modules: * [ddoc](https://ssbd-ontology.github.io/core/widoco-ddoc/index-en.html): The Tripper data documentation vocabulary, with terms reused from other ontologies and vocabularies. Mainly [Dublin Core](https://www.dublincore.org/specifications/dublin-core/dcmi-terms/), [FOAF](http://xmlns.com/foaf/spec/) and similar basic vocabularies. * [reused-terms](https://ssbd-ontology.github.io/core/widoco-reused-terms/index-en.html): Additional reused terms by the SSbD Core Ontology ([DCAT](https://www.w3.org/TR/vocab-dcat-3/), [PROV-O](https://www.w3.org/TR/prov-o/), etc). * [matter](https://ssbd-ontology.github.io/core/widoco-matter/index-en.html): Taxonomy for (advanced) materials and chemicals * [models](https://ssbd-ontology.github.io/core/widoco-models/index-en.html): Taxonomy for models. The root of the SSbD Core Ontology is shown below. More information can be found in the [background](https://ssbd-ontology.github.io/core/docs/background.html) section. """@en . ssbd:AbductiveReasoningModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:CognitionAndLearningModel ; skos:definition """Identifies the most plausible explanation for incomplete observations. Analogical Reasoning"""@en ; skos:prefLabel "AbductiveReasoningModel"@en . ssbd:AcidificationImpactAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:LifeCycleImpactAssessmentCategory ; skos:altLabel "Acidification Impact Category"@en ; skos:definition "The acidification impact category in a Life Cycle Assessment (LCA) provides assessment of the environmental damage caused by acidifying emissions, such as sulphur and nitrogen compounds released into the air."@en ; skos:prefLabel "AcidificationImpactCategory"@en ; skos:scopeNote "This is a LCA impact category."@en . ssbd:AcuteToxicityAssessment a owl:Class ; dcterms:source "https://joint-research-centre.ec.europa.eu/projects-and-activities/reference-and-measurement/european-union-reference-laboratories/eu-reference-laboratory-alternatives-animal-testing-eurl-ecvam/alternative-methods-toxicity-testing/validated-test-methods-health-effects/acute-toxicity_en"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HazardIdentificationHumanHealth ; skos:altLabel "Acute Toxicity Assessment"@en ; skos:definition "Assessment of the general toxic effects of a single dose or multiple doses of a chemical or product, within 24 hours by a particular route (oral, dermal, inhalation), and that occur during a subsequent 21-day observation period (to permit appearance of toxicity in susceptible organ system)."@en ; skos:prefLabel "AcuteToxicityAssessment"@en . ssbd:Adaboost a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:Classification ; skos:definition "A supervised ensemble learning algorithm primarily used for classification and, less commonly, regression tasks."@en ; skos:prefLabel "Adaboost"@en . ssbd:AdvancedMaterial a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf , ; skos:definition "A designed material tailored to simultaneously meet two or more pre-defined criteria."@en ; skos:prefLabel "AdvancedMaterial"@en . ssbd:AmbientAirQualityAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:ExposureAssessmentEnvironment ; skos:altLabel "Ambient Air Quality Assessment"@en ; skos:definition "Assessing the concentration of air pollutants in ambient air."@en ; skos:prefLabel "AmbientAirQualityAssessment"@en . ssbd:AnalogicalReasoningModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:CognitionAndLearningModel ; skos:definition "Solves new problems by drawing parallels to known scenarios."@en ; skos:prefLabel "AnalogicalReasoningModel"@en . ssbd:AquaticToxicityFreshwater a owl:Class ; dcterms:source "https://joint-research-centre.ec.europa.eu/projects-and-activities/reference-and-measurement/european-union-reference-laboratories/eu-reference-laboratory-alternatives-animal-testing-eurl-ecvam/alternative-methods-toxicity-testing/validated-test-methods-health-effects/aquatic-toxicity_en"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:EnvironmentalRiskAssessment ; skos:altLabel "Aquatic Toxicity Freshwater"@en ; skos:definition "Assessment of effects of a chemical on organisms living in freshwater; generally determined with organisms representing the three trophic levels: 1) Algae or plants, representing \"primary producers\"; 2) Invertebrates (e.g. crustaceans such as Daphnia spp.), representing \"primary consumers/secondary producers\"; 3) Vertebrates (usually fish), representing \"secondary consumers\"."@en ; skos:prefLabel "AquaticToxicityFreshwater"@en . ssbd:AquaticToxicityMarine a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:EnvironmentalRiskAssessment ; skos:altLabel "Aquatic Toxicity Marine"@en ; skos:definition "Assessment of effects of a chemical on organisms living in the marine environment."@en ; skos:prefLabel "AquaticToxicityMarine"@en . ssbd:Autoencoder a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:ArtificialNeuralNetwork, ssbd:DimensionalityReduction ; skos:definition "Neural networks designed to compress input data into a lower-dimensional bottleneck layer and then reconstruct it, effectively learning efficient, non-linear representations."@en ; skos:prefLabel "Autoencoder"@en . ssbd:BehaviorModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "AI systems trained on vast, multimodal datasets—including video, sensor data, and action logs—to understand, predict, and simulate human-like actions and complex decision-making processes."@en ; skos:prefLabel "BehaviorModel"@en ; skos:scopeNote "Unlike LLMs that process text, LBMs focus on \"what people do,\" utilizing reinforcement learning to adapt to dynamic environments."@en . ssbd:BioaccumulationAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:ExposureAssessmentEnvironment ; skos:altLabel "Bioaccumulation Assessment"@en ; skos:definition "Assessing the bioaccumulation potential of a chemical."@en ; skos:prefLabel "BioaccumulationAssessment"@en ; skos:scopeNote "Bioaccumulation refers to the accumulation of persistent hydrophobic chemicals in aquatic organisms through mechanisms such as direct uptake from water via gills or skin (bioconcentration), ingestion of suspended particles, or consumption of contaminated food (biomagnification). Bioaccumulation the progressive increase in the amount of a substance in an organism or part of an organism that occurs because the rate of intake from all contributing sources and by all possible routes exceeds the organism'ss ability to eliminate the substance from its body. https://doi.org/10.1351/PAC-REC-08-07-09"@en . ssbd:BiocompatibleMaterial a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Material designed to be biocompatible for implantation in the body, such as artificial joints or tissue scaffolds."@en ; skos:prefLabel "BiocompatibleMaterial"@en . ssbd:BiodegradabilityAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:ExposureAssessmentEnvironment ; skos:altLabel "Biodegradability Assessment"@en ; skos:definition "Assessing the biodegradability of a chemical or material."@en ; skos:prefLabel "BiodegradabilityAssessment"@en . ssbd:BiodiversityAssessment a owl:Class ; dcterms:source "https://doi.org/10.3732/ajb.1000296"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:EnvironmentalSustainabilityAssessment ; skos:altLabel "Biodiversity Assessment"@en ; skos:definition "Biodiversity assessments typically consist of identifying species and evaluating one or more metrics: (1) species richness (number of species), (2) evenness (ratio of various species), and/or (3) character diversity (phenotypic difference)."@en ; skos:prefLabel "BiodiversityAssessment"@en . ssbd:BooleanData a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:seeAlso ; rdfs:subClassOf ssbd:SymbolicData ; skos:definition "A symbolic data representing a boolean number."@en ; skos:prefLabel "BooleanData"@en . ssbd:BulkModulusAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:MechanicalPropertiesAssessment ; skos:altLabel "Bulk Modulus Assessment"@en ; skos:definition "Assessment of bulk modulus of materials."@en ; skos:prefLabel "BulkModulusAssessment"@en . ssbd:ByteData a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:seeAlso ; rdfs:subClassOf ssbd:ShortData ; skos:definition "A data representing a 8-bit integer number."@en ; skos:prefLabel "ByteData"@en . ssbd:CarcinogenicityAssessment a owl:Class ; dcterms:source "https://doi.org/10.1039/9781782623724"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HazardIdentificationHumanHealth ; skos:altLabel "Carcinogenicity Assessment"@en ; skos:definition "Test(s) carried out over a sufficient time to detect any possible carcinogenic effect of a test substance."@en ; skos:prefLabel "CarcinogenicityAssessment"@en ; skos:scopeNote "Carcinogenicity is the ability of chemical, physical, or biological agents, to induce or promote malignant neoplasms, and thus cancer."@en . ssbd:Clustering a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:UnsupervicedLearningModel ; skos:definition "An unsupervised learning model that automatically groups unlabeled data into clusters based on similarities in their features."@en ; skos:prefLabel "Clustering"@en . ssbd:CollaborativeFiltering a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:RecommenderSystem ; skos:definition "A widely used recommender system model that primarily operates by leveraging similarities between users and items based on past interactions (like ratings or purchases)."@en ; skos:prefLabel "CollaborativeFiltering"@en . ssbd:ComputationalTool a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf ssbd:Software ; skos:definition "A software that performs a computation."@en ; skos:example "Gromacs is a computational tool that solves Newton's equations of motion."@en ; skos:prefLabel "ComputationalTool"@en . ssbd:ContentExtraction a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:NaturalLanguageUnderstanding ; skos:definition "A natural language model tha tinvolves analyzing text to move beyond keyword matching, identifying the \"who, what, and why\" behind user input by extracting entities, themes, and semantic relationships."@en ; skos:prefLabel "ContentExtraction"@en . ssbd:ConvolutionNeuralNetwork a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:DeepLearningModel ; skos:definition "A type of deep learning based on feedforward neural network that learns features via filter (or kernel) optimization."@en ; skos:prefLabel "ConvolutionNeuralNetwork"@en . ssbd:DateData a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:seeAlso ; rdfs:subClassOf ssbd:SymbolicData ; skos:definition "A symbolic data representing date. Format: YYYY-MM-DD (followed by an optional time zone offset, e.g. +01:00 for Central Europe)."@en ; skos:prefLabel "DateData"@en . ssbd:DateTimeData a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:seeAlso ; rdfs:subClassOf ssbd:SymbolicData ; skos:definition "A symbolic data representing datetime. Format: YYYY-MM-DDThh:mm:ss (followed by an optional time zone offset, e.g. +01:00 for Central Europe)."@en ; skos:prefLabel "DateTimeData"@en . ssbd:DecisionTree a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:Classification ; skos:definition "A non-parametric, supervised learning algorithm used for both classification and regression tasks."@en ; skos:prefLabel "DecisionTree"@en . ssbd:DeepFeedForwardNetwork a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:DeepLearningModel ; skos:definition "Foundational deep learning model that approximate complex functions by mapping inputs to outputs through multiple, unidirectional hidden layers."@en ; skos:prefLabel "DeepFeedForwardNetwork"@en . ssbd:DensityAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:PhysicalPropertiesAssessment ; skos:altLabel "Density Assessment"@en ; skos:definition "Assessment of density of chemicals and materials."@en ; skos:prefLabel "DensityAssessment"@en . ssbd:DevelopmentalNeurotoxicityAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HazardIdentificationHumanHealth ; skos:altLabel "Developmental Neurotoxicity Assessment"@en ; skos:definition "Assessments that allows detection of substance-induced changes in the structural or functional integrity of the nervous system of a developing organism."@en ; skos:prefLabel "DevelopmentalNeurotoxicityAssessment"@en . ssbd:DoubleData a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:seeAlso ; rdfs:subClassOf ssbd:NumericalData ; skos:definition "A symbolic data representing a 64-bit floating point numbers incl. ±Inf, ±0, NaN."@en ; skos:prefLabel "DoubleData"@en . ssbd:DynamicProgramming a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:ReinforcedLearningModel ; skos:definition ""@en, "A reinforced learning model for solving complex problems by breaking them down into smaller, simpler subproblems and storing the results to avoid redundant calculations."@en ; skos:prefLabel "DynamicProgramming"@en . ssbd:EconomicDimension a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SSbDDimension ; skos:altLabel "Economic Dimension"@en ; skos:definition "The dimension of economic impact in the context of SSbD assessments."@en ; skos:prefLabel "EconomicDimension"@en . ssbd:ElectronicMaterial a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A material for electronic applications, like silicon used in computer chips, solar cells, and circuits."@en ; skos:prefLabel "ElectronicMaterial"@en . ssbd:EndocrineToxicityAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HazardIdentificationHumanHealth ; skos:altLabel "Endocrine Toxicity Assessment"@en ; skos:definition "Assessing effects on chemicals on the hormone systems in humans leading to reproductive, developmental, or metabolic adverse effect."@en ; skos:prefLabel "EndocrineToxicityAssessment"@en ; skos:scopeNote "Endocrine toxicity results when a chemical interferes with the synthesis, secretion, transport, metabolism, binding action, or elimination of hormones necessary for endocrine functions resulting in loss of normal tissue function, development, growth, or reproduction."@en . ssbd:EnergyMaterial a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A material for energy applications, including energy generation, storage, and conversion, such as batteries, supercapacitors, and fuel cells."@en ; skos:prefLabel "EnergyMaterial"@en . ssbd:EnvironmentalDimension a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SSbDDimension ; skos:definition "The dimension of environmental impact in the context of SSbD assessments."@en ; skos:prefLabel "EnvironmentalDimension"@en . ssbd:EnvironmentalExternalitiesAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:ExternalitiesAssessment ; skos:altLabel "Environmental Externalities Assessment"@en ; skos:definition "Assessment of environmental externalities."@en ; skos:prefLabel "EnvironmentalExternalitiesAssessment"@en ; skos:scopeNote "Environmental Externalities Assessment is the formal procedure used to quantify and evaluate the uncompensated costs or benefits that economic activities impose on the environment. These costs are not often reflected in market prices, leading to misallocation of resources and distorted economic incentives. The assessment aims to internalise these overlooked environmental impacts."@en . ssbd:ExpertSystem a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:KnowledgeRepresentation ; skos:definition "AI system that contains manually inputted rules and data to copy human decision-making abilities."@en ; skos:prefLabel "ExpertSystem"@en ; skos:scopeNote ""@en . ssbd:ExposureAssessmentHumanHealth a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SafetyAssessment ; skos:altLabel "Exposure Assessment Human Health"@en ; skos:definition "Estimates the magnitude, frequency, duration, and route of exposure to the chemical for humans or environment for the relevant exposure pattern (population, route, and duration of exposure) and each relevant health effect (local and systemic effects) under realistic or worst-case scenarios."@en ; skos:prefLabel "ExposureAssessmentHumanHealth"@en . ssbd:ExtraTreesClassifier a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:Classification, ssbd:EnsembleLearningModel ; skos:definition "An ensemble learning model that builds multiple decision trees by choosing random splits for each node, rather than searching for the most discriminative threshold like Random Forest."@en ; skos:prefLabel "ExtraTreesClassifier"@en . ssbd:FairRenumerationAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:WorkerSocialResponsibilityAssessment ; skos:altLabel "Fair Renumeration"@en ; skos:definition "Assessing whether employees are paid as per their skills, experience, responsibilities, and performance. Fair pay ensures a decent lifestyle, to the extent that it covers the material, cultural and social needs generally perceived by people."@en ; skos:prefLabel "FairRenumerationAssessment"@en . ssbd:FlammabiityAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:IntrinsicChemicalHazardAssessment ; skos:altLabel "Flammability Assessment"@en ; skos:definition "Assessment of flammability of chemicals and materials."@en ; skos:prefLabel "FlammabilityAssessment"@en . ssbd:FloatData a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:seeAlso ; rdfs:subClassOf ssbd:NumericalData ; skos:definition "A symbolic data representing a 32-bit floating point numbers incl. ±Inf, ±0, NaN."@en ; skos:prefLabel "FloatData"@en . ssbd:FossilFuelEnergyConsumptionAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:EnergyConsumptionAssessment ; skos:altLabel "Fossil Fuel Energy Consumption Assessment"@en ; skos:definition "Assessing the non-renewable energy consumption during the life cycle of chemicals and materials."@en ; skos:prefLabel "FossilFuelEnergyConsumptionAssessment"@en . ssbd:FreshwaterAquaticEcotoxicityImpactAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:LifeCycleImpactAssessmentCategory ; skos:altLabel "Freshwater Aquatic Ecotoxicity Impact Category"@en ; skos:definition "Freshwater aquatic ecotoxicity in Life Cycle Assessment (LCA) is an environmental impact category measuring the potential toxic effects of chemical emissions (from product manufacturing, use, or disposal) on freshwater ecosystems."@en ; skos:prefLabel "FreshwaterAquaticEcotoxicityImpactCategory"@en ; skos:scopeNote "This is a LCA impact category."@en . ssbd:FreshwaterEutrophicationImpactAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:LifeCycleImpactAssessmentCategory ; skos:altLabel "Freshwater Eutrophication Impact Category"@en ; skos:definition "Freshwater Eutrophication in Life Cycle Assessment (LCA) is an environmental impact category measuring the potential impacts of nutrient enrichment which causes detrimental overgrowth of biomass in freshwater ecosystems, leading to oxygen depletion and loss of species."@en ; skos:prefLabel "FreshwaterEutrophicationImpactCategory"@en ; skos:scopeNote "This is a LCA impact category."@en . ssbd:GenerativeAdversarialNetwork a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:DeepLearningModel ; skos:definition "A deep learning framework where two neural networks, the generator and discriminator, compete against each other to create new, synthetic instances of data (images, music, text) that resemble training data."@en ; skos:prefLabel "GenerativeAdversarialNetwork"@en . ssbd:GenotoxicityAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HazardIdentificationHumanHealth ; skos:altLabel "Genotoxicity Assessment"@en ; skos:definition "Tests which assesses whether a chemical or substance is genotoxic."@en ; skos:prefLabel "GenotoxicityAssessment"@en ; skos:scopeNote "Genotoxic substances alter the structure, information content, or segregation of DNA, including those which cause DNA damage by interfering with normal replication processes, or which in a non-physiological manner (temporarily) alter its replication. https://doi.org/10.1039/9781782623724"@en . ssbd:GlassTransitionTemperatureAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:ThermalPropertiesAssessment ; skos:altLabel "Glass Transition Temperature Assessment"@en ; skos:definition "Assessment of glass transition temperature of materials."@en ; skos:prefLabel "GlassTransitionTemperatureAssessment"@en . ssbd:GlobalWarmingAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:LifeCycleImpactAssessmentCategory ; skos:altLabel "Global Warming Potential (GWP 100) Impact Category"@en ; skos:definition "Global Warming Potential (GWP) impact category measures the potential increase in global temperature caused by greenhouse gas (GHG) emissions (e.g., methane) over the time frame of 100 years."@en ; skos:prefLabel "GlobalWarmingPotenial100"@en ; skos:scopeNote "This is a LCA impact category."@en . ssbd:GraphBasedLearningModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SemiSupervicedLearningModel ; skos:altLabel "GraphBasedAlgorithm"@en ; skos:definition "A semi-superviced machine learning paradigm that analyzes data structured as nodes and edges, exploiting topological relationships rather than treating data points as independent."@en ; skos:prefLabel "GraphBasedLearningModel"@en . ssbd:GraphNeuralNetwork a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:DeepLearningModel ; skos:definition "Deep learning model designed to analyze data represented as graphs with nodes (entities) and edges (relationships)."@en ; skos:prefLabel "GraphNeuralNetwork"@en . ssbd:HHRAAirPollution a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HumanHealthRiskAssessment ; skos:altLabel "HHRA Air Pollution"@en ; skos:definition "Assessment of human health risks from air pollutants."@en ; skos:prefLabel "HHRAAirPollution"@en . ssbd:HHRAChemicalSubstances a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HumanHealthRiskAssessment ; skos:altLabel "HHRA Chemical Substances"@en ; skos:definition "Assessment of human health risks from pesticides, cosmetics, chemicals in flame retardants, etc. This can include dermal exposures, in addition to inhalation and ingestion exposure routes."@en ; skos:prefLabel "HHRAChemicalSubstances"@en . ssbd:HHRAIndoorAirPollution a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HumanHealthRiskAssessment ; skos:altLabel "HHRA Indoor Air Pollution"@en ; skos:definition "Assessment of human health risks from indoor air pollutants."@en ; skos:prefLabel "HHRAIndoorAirPollution"@en . ssbd:HHRASoilPollution a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HumanHealthRiskAssessment ; skos:altLabel "HHRA Soil Pollution"@en ; skos:definition "Assessment of human health risks from pollutants in soil."@en ; skos:prefLabel "HHRASoilPollution"@en . ssbd:HHRAWaterPollution a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HumanHealthRiskAssessment ; skos:altLabel "HHRA Water Pollution"@en ; skos:definition "Assessment of human health risks from pollutants in water."@en ; skos:prefLabel "HHRAWaterPollution"@en . ssbd:HazardCharacterisationEnvironment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HazardAssessmentEnvironment ; skos:altLabel "Hazard Characterisation Environment"@en ; skos:definition "Component of risk assessment concerned with quantifying the manner in which the frequency and intensity of effects increase with increasing exposure of environmental organisms to a contaminant or other source of stress."@en ; skos:prefLabel "HazardCharacterisationEnvironment"@en ; skos:scopeNote "Can also be labelled as dose-response assessment."@en . ssbd:HazardCharacterisationHumanHealth a owl:Class ; dcterms:source "https://doi.org/10.1039/9781782623724"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HazardAssessmentHumanHealth ; skos:altLabel "Hazard Characterisation Human Health"@en ; skos:definition "Hazard characterisation establishes the relationship between the dose or concentration of a chemical and the severity or probability of adverse effects. This includes identifying critical effects and determining reference tolerable exposure limit."@en ; skos:prefLabel "HazardCharacterisationHumanHealth"@en ; skos:scopeNote "Qualitative and, wherever possible, quantitative description of the nature of the hazard associated the with the agent of concern."@en . ssbd:HazardIdentificationEnvironment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SafetyAssessment ; skos:altLabel "Hazard Identification Environment"@en ; skos:definition "Hazard identification is the process of determining whether exposure to a substance can cause a specific adverse effect on organisms in the environment"@en ; skos:prefLabel "HazardIdentificationEnvironment"@en . ssbd:HepatotoxicityAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HazardIdentificationHumanHealth ; skos:altLabel "Hepatotoxicity Assessment"@en ; skos:definition "Tests which assess liver injury caused by chemicals or substances."@en ; skos:prefLabel "HepatotoxicityAssessment"@en . ssbd:HeuristicLearningModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:ReinforcedLearningModel ; skos:altLabel "HeuristicMethod"@en ; skos:definition ""@en, "An experience-based, discovery-oriented reinforced learning model to problem-solving that uses \"rules of thumb,\" intuition, and mental shortcuts to find satisfactory solutions quickly when optimal ones are impractical."@en ; skos:prefLabel "HeuristicLearningModel"@en ; skos:scopeNote ""@en . ssbd:HumanToxicityCancerImpactAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:LifeCycleImpactAssessmentCategory ; skos:altLabel "Human Carcinogenic Toxicity Impact Category"@en ; skos:definition "Evaluating cancer risks caused by inhaling, ingesting, or absorbing chemical substances from environmental emissions (air, water, soil)."@en ; skos:prefLabel "HumanToxicityCancerImpactCategory"@en ; skos:scopeNote "This is a LCA impact category."@en . ssbd:HumanToxicityNonCancerImpactAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:LifeCycleImpactAssessmentCategory ; skos:altLabel "Human Noncarcinogenic Toxicity Impact Category"@en ; skos:definition "Evaluating the adverse health effects on human, excluding cancer, caused by inhaling, ingesting, or absorbing chemical substances from environmental emissions (air, water, soil)."@en ; skos:prefLabel "HumanToxicityNonCancerImpactCategory"@en ; skos:scopeNote "This is a LCA impact category."@en . ssbd:ImageClassification a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:ComputerVision ; skos:definition "A core computer vision task that assigns a predefined label or category to an entire image based on its visual content."@en ; skos:prefLabel "ImageClassification"@en . ssbd:ImageSegmentation a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:ComputerVision ; skos:definition "Computer vision algorithm for partitioning a digital image into distinct, meaningful regions at the pixel level to identify object boundaries and simplify image analysis."@en ; skos:prefLabel "ImageSegmentation"@en . ssbd:ImmunotoxicityAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HazardIdentificationHumanHealth ; skos:altLabel "Immunotoxicity Assessment"@en ; skos:definition "Assessing the adverse effects of chemicals or substances on the immune system, causing immunosuppression, autoimmunity, hypersensitivity, or immunomodulation."@en ; skos:prefLabel "ImmunotoxicityAssessment"@en . ssbd:IrritationAndCorrosion a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HazardIdentificationHumanHealth ; skos:altLabel "Irritation and Corrosion"@en ; skos:definition "Assessing irritation and corrosive effects, i.e., surface-destructive effect on contact of chemicals on the skin, in the eyes or in respiratory system."@en ; skos:prefLabel "IrritationAndCorrosion"@en ; skos:scopeNote "Skin corrosion refers to the production of irreversible damage to the skin; namely, visible necrosis through the epidermis and into the dermis occurring after exposure to a substance or mixture. Skin irritation refers to the production of reversible damage to the skin occurring after exposure to a substance or mixture. https://unece.org/transport/dangerous-goods/ghs-rev11-2025"@en . ssbd:LargeLanguageModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:ModernGenerativeAIModel, ssbd:TextGeneration ; skos:altLabel "LLM"@en ; skos:definition "A specialized subset of Generative Artificial Intelligence that is fundamentally defined by its use of transformer architecture (specifically encoders, decoders, or both) to process and generate human-like text by predicting the next token in a sequence."@en ; skos:prefLabel "LargeLanguageModel"@en . ssbd:LinearDiscriminantAnalysis a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:DimensionalityReduction ; skos:definition "A dimensionality reduction model used in classification tasks to find a feature subspace that maximizes class separability."@en ; skos:prefLabel "LinearDiscriminantAnalysis"@en . ssbd:Logic a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:CognitionAndLearningModel ; skos:altLabel "DeductiveReasoning"@en ; skos:definition "A AI system based on generic rules of the reasoning behind different cases of problem-solving."@en ; skos:example "If A=B and B=C, then A=C"@en ; skos:prefLabel "Logic"@en . ssbd:LogisticRegressionModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:RegressionModel ; skos:definition "A fundamental supervised machine learning algorithm used for classification, predicting the probability of a categorical dependent variable."@en ; skos:prefLabel "LogisticRegressionModel"@en . ssbd:LowDensitySeparationModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SemiSupervicedLearningModel ; skos:definition "A semi-supervised model where the decision boundary between classes is placed in a low-density region of the data distribution."@en ; skos:prefLabel "LowDensitySeparationModel"@en . ssbd:MachineTranslation a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:NaturalLanguageUnderstanding ; skos:definition "A natural language understanding model that enables machine translation to move beyond word-for-word substitution by analyzing intent, context, and semantic meaning."@en ; skos:prefLabel "MachineTranslation"@en . ssbd:MacroMolecule a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; owl:seeAlso , ; skos:definition "A molecule with a specific weight larger than 5000 dalton."@en ; skos:prefLabel "MacroMolecule"@en . ssbd:MagneticMaterial a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A material for magnetic applications, like for data storage, motors, and transformers (e.g., iron, ferrite)."@en ; skos:prefLabel "MagneticMaterial"@en . ssbd:MarineAquaticEcotoxicityImpactAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:LifeCycleImpactAssessmentCategory ; skos:altLabel "Marine Aquatic Ecotoxicity Impact Category"@en ; skos:definition "Marine aquatic ecotoxicity in Life Cycle Assessment (LCA) is an environmental impact category measuring the potential toxic effects of chemical emissions (from product manufacturing, use, or disposal) on marine ecosystems."@en ; skos:prefLabel "MarineAquaticEcotoxicityImpactCategory"@en ; skos:scopeNote "This is a LCA impact category."^^xsd:string . ssbd:MarineEutrophicationImpactAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:LifeCycleImpactAssessmentCategory ; skos:altLabel "Marine Eutrophication Impact Category"@en ; skos:definition "Marine Eutrophication in Life Cycle Assessment (LCA) is an environmental impact category measuring the potential impacts of nutrient enrichment in marine ecosystems leading to hypoxic waters causing far-reaching impacts, such as loss of biodiversity, habitat degradation, coral bleaching."@en ; skos:prefLabel "MarineEutrophicationImpactCategory"@en ; skos:scopeNote "This is a LCA impact category."^^xsd:string . ssbd:MaterialProcess a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf ssbd:Process ; skos:definition "A process that has material as input and output."@en ; skos:prefLabel "MaterialProcess"@en . ssbd:Measurement a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf ssbd:Process ; skos:definition "An observation that results in a quantitative comparison of a 'property' of an 'object' with a standard reference based on a well defined mesurement procedure."@en ; skos:prefLabel "Measurement"@en . ssbd:MicroMolecule a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; owl:seeAlso ; skos:altLabel "MicroMolecule"@en ; skos:definition "A molecule with a specific weight smaller than 1000 dalton."@en ; skos:prefLabel "SmallMolecule"@en . ssbd:MonteCarloLearningModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:ReinforcedLearningModel ; skos:altLabel "MonteCarloMethod"@en ; skos:definition "A model-free reinforcement learning model that estimates value functions by averaging total returns from complete episodes of experience."@en ; skos:prefLabel "MonteCarloLearningModel"@en . ssbd:MutagenicityAssessment a owl:Class ; dcterms:source "https://doi.org/10.1039/9781782623724"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HazardIdentificationHumanHealth ; skos:altLabel "Mutagenicity Assessment"@en ; skos:definition "Evaluating chemicals for mutagenic activity, i.e., chemicals which can induce (or generate) heritable changes (mutations) in the genotype in a cell as a consequence of alterations or loss of genes or chromosomes (or parts thereof)."@en ; skos:prefLabel "MutagenicityAssessment"@en . ssbd:NaiveBayes a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:Classification ; skos:definition "A family of supervised learning algorithms used for classification problems, such as spam detection and sentiment analysis."@en ; skos:prefLabel "NaiveBayes"@en . ssbd:NanoComposite a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf , ssbd:NanoStructuredMaterial ; owl:seeAlso ; skos:definition "A composite material with at least one physically or chemically distinct region or collection of regions having at least one dimension in the range of 1-100 nm."@en ; skos:prefLabel "NanoComposite"@en . ssbd:NanoParticle a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:NanoObject ; owl:seeAlso , , ; skos:definition "A material with all dimensions in the range of 1-100 nm."@en ; skos:prefLabel "NanoParticle"@en ; skos:scopeNote "Nanoparticles are often considered to be 0-dimensional nanomaterials."@en . ssbd:NanoPlate a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:NanoObject ; owl:seeAlso , ; skos:definition "A material with one dimension in the range of 1-100 nm."@en ; skos:prefLabel "NanoPlate"@en ; skos:scopeNote "Nanoplates are often considered to be 2-dimensional nanomaterials."@en . ssbd:NanoRod a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:NanoFiber ; owl:seeAlso ; skos:definition "A solid nanofiber."@en ; skos:prefLabel "NanoRod"@en . ssbd:NanoTube a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:NanoFiber ; owl:seeAlso ; skos:definition "A hollow nanofiber."@en ; skos:prefLabel "NanoTube"@en . ssbd:NaturalLanguageClassification a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:NaturalLanguageUnderstanding ; skos:definition "A natural language understandig model that automatically assigns predefined categories, tags, or labels to unstructured text."@en ; skos:prefLabel "NaturalLanguageClassification"@en . ssbd:NeurotoxicityAssessment a owl:Class ; dcterms:source "https://www.oecd.org/en/publications/guidance-document-for-neurotoxicity-testing_16d23a96-en.html"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HazardIdentificationHumanHealth ; skos:altLabel "Neurotoxicity Assessment"@en ; skos:definition "Assessing the adverse effects of chemicals or substances on the structure and function of the nervous system."@en ; skos:prefLabel "NeurotoxicityAssessment"@en ; skos:scopeNote "Neurotoxicity (or a neurotoxic effect) is an adverse change in the structure or function of the nervous system that results from exposure to a chemical."@en . ssbd:NonGenotoxicCarcinogenicityAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HazardIdentificationHumanHealth ; skos:altLabel "Non-genotoxic Carcinogenicity Assessment"@en ; skos:definition "Non-genotoxic carcinogenicity (NGTxC) assessment identifies cancer-causing agents that act through non-DNA-damaging mechanisms, such as hormonal effects, chronic inflammation, or epigenetic changes rather than direct mutation."@en ; skos:prefLabel "NonGenotoxicCarcinogenicityAssessment"@en . ssbd:ObjectDetection a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:ComputerVision ; skos:definition "A computer vision model that combines image classification and localization to identify, label, and locate multiple objects within images or videos."@en ; skos:prefLabel "ObjectDetection"@en . ssbd:OccupationalNonfatalInjuriesRate a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SafeWorkingConditionsAssessment ; skos:altLabel "Occupational Non-fatal Injuries Rate"@en ; skos:prefLabel "OccupationalNonfatalInjuriesRate"@en . ssbd:OpticalMaterial a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A material for optical applications. Designed for specific interactions with light, such as fiber optics, lasers, or transparent coatings."@en ; skos:prefLabel "OpticalMaterial"@en . ssbd:OxidisingPropetiesAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:IntrinsicChemicalHazardAssessment ; skos:altLabel "Oxidising Properties Assessment"@en ; skos:definition "Assessment of oxidising properties of chemicals."@en ; skos:prefLabel "OxidisingPropertiesAssessment"@en . ssbd:Participant a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf prov:Agent, ssbd:Object ; skos:definition "An object that participates to a process."@en ; skos:example "A student during an examination. The student exists both before and after the examination."@en ; skos:prefLabel "Participant"@en ; skos:scopeNote "Mereologically participation means that the object is a spatial part of the process."@en . ssbd:PhotochemicalOzoneFormationAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:LifeCycleImpactAssessmentCategory ; skos:altLabel "Photochemical ozone formation Impact Category"@en ; skos:definition "This measures the potential of emissions like volatile organic compounds (VOCs) to form ground-level ozone, impacting human health and vegetation."@en ; skos:prefLabel "PhotochemicalOzoneFormationImpactCategory"@en . ssbd:PlanningModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:CognitionAndLearningModel ; skos:altLabel "Planning"@en ; skos:definition "System for intelligent planning and scheduling of tasks."@en ; skos:prefLabel "PlanningModel"@en . ssbd:PoissonsRatioAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:MechanicalPropertiesAssessment ; skos:altLabel "Poisson's Ratio Assessment"@en ; skos:definition "Assessment of Poisson's ratio of materials."@en ; skos:prefLabel "PoissonsRatioAssessment"@en ; skos:scopeNote "Poisson's ratio offers the fundamental metric by which to compare the performance of any material's resistance to distort under mechanical load rather than to alter in volume."@en . ssbd:PrenatalDevelopmentalToxicityAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HazardIdentificationHumanHealth ; skos:altLabel "Prenatal Developmental Toxicity Assessment"@en ; skos:definition "Evaluation of potential adverse effects of prenatal exposure to substances on both the pregnant female and the developing organism."@en ; skos:prefLabel "PrenatalDevelopmentalToxicityAssessment"@en . ssbd:PrincipalComponentAnalysis a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:DimensionalityReduction ; skos:definition "linear feature extraction model that transforms data into a new set of variables (principal components) that maximize variance."@en ; skos:prefLabel "PrincipalComponentAnalysis"@en . ssbd:ProbabilityModel a owl:Class ; rdfs:isDefinedBy ; rdfs:seeAlso "Anastasopoulos A, Chiang D, Duong L (2016) An unsupervised probability model for speech-to-translation alignment of low-resource languages. arXiv preprint arXiv:1609.08139."^^xsd:string ; rdfs:subClassOf ssbd:CognitionAndLearningModel ; skos:altLabel "InductiveReasoning"@en ; skos:definition "AI system based on the probabilistic relationships between variables based on mathematical models."@en ; skos:prefLabel "ProbabilityModel"@en ; skos:scopeNote "Generalizes from specific observations, identifying patterns to predict outcomes (probabilistic)."@en . ssbd:Profiler a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf ssbd:Software ; skos:definition "A software that identify the affiliation of the target chemical(s) to preliminary defined categories (functional groups/alerts)."@en ; skos:prefLabel "Profiler"@en ; skos:scopeNote "The outcome of the profiling determines the most appropriate way to search for analogues, but they are also useful for preliminary screening or prioritization of substances."@en . ssbd:Protein a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; owl:seeAlso ; skos:definition "A large molecule made of long chains of amino acids."@en ; skos:prefLabel "Protein"@en . ssbd:QSARSoftware a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ssbd:implementsModel ; owl:someValuesFrom ssbd:QSARModel ], ssbd:Software ; skos:definition "A software implementing a QSAR model."@en ; skos:prefLabel "QSARSoftware"@en . ssbd:QuestionAnswering a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:NaturalLanguageUnderstanding ; skos:definition "A subfield of natural language processing and information retrieval that focuses on building systems capable of automatically answering questions posed by humans in natural language."@en ; skos:prefLabel "QuestionAnswering"@en . ssbd:RecurrentNeuralNetwork a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:DeepLearningModel ; skos:definition "Neural network designed for sequential or time-series data, featuring feedback connections that allow information to persist."@en ; skos:prefLabel "RecurrentNeuralNetwork"@en . ssbd:ReliabilityDocument a owl:Class ; vann:usageNote "xxx"@en ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf foaf:Document ; skos:definition "xxx"@en ; skos:prefLabel "ReliabilityDocument"@en . ssbd:RenalToxicityAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HazardIdentificationHumanHealth ; skos:altLabel "Renal Toxicity Assessment"@en ; skos:definition "Assessing adverse effects on kidney from exposure to chemicals or substances."@en ; skos:prefLabel "RenalToxicityAssessment"@en . ssbd:RenewableEnergyConsumptionAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:EnergyConsumptionAssessment ; skos:altLabel "Renewable Energy Consumption Assessment"@en ; skos:definition "Assessing the renewable energy consumption during the life cycle of chemicals and materials."@en ; skos:prefLabel "RenewableEnergyConsumptionAssessment"@en . ssbd:ReproductiveToxicityAssessment a owl:Class ; dcterms:source ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HazardIdentificationHumanHealth ; skos:altLabel "Reproductive Toxicity Assessment"@en ; skos:definition "Assessing if a chemical or substance interferes with reproductive function, including fertility, and development of the foetus and embryo."@en ; skos:prefLabel "ReproductiveToxicityAssessment"@en ; skos:scopeNote "Reproductive toxicity includes adverse effects on sexual function and fertility in adult males and females as well as developmental toxicity in the offspring."@en . ssbd:ResourceAssessmentFossilFuel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:EnvironmentalSustainabilityAssessment ; skos:altLabel "Fossil Fuel Resource Scarcity"@en ; skos:definition "Measuring the depletion of finite, non-renewable hydrocarbon resources (coal, oil, natural gas)."@en ; skos:prefLabel "ResourceAssessmentFossilFuel"@en ; skos:scopeNote "This is a LCA impact category."@en . ssbd:ResourceAssessmentLand a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:EnvironmentalSustainabilityAssessment ; skos:altLabel "Land Use"@en ; skos:definition "Assessing the changes in soil quality due to change in land use."@en ; skos:prefLabel "ResourceAssessmentLand"@en ; skos:scopeNote "This is a LCA impact category."@en . ssbd:ResourceAssessmentMinerals a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:EnvironmentalSustainabilityAssessment ; skos:altLabel "Minerals Resource Assessment"@en ; skos:definition "Assessing surplus ore potential."@en ; skos:prefLabel "ResourceAssessmentMinerals"@en ; skos:scopeNote "This is a LCA impact category."@en . ssbd:ResourceAssessmentWater a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:EnvironmentalSustainabilityAssessment ; skos:altLabel "Water Resource Assessment"@en ; skos:definition "Quantification of the reduction in freshwater availability and assessing impact of water stress on human health."@en ; skos:prefLabel "ResourceAssessmentWater"@en ; skos:scopeNote "This is a LCA impact category."@en . ssbd:SSbDAssessment a owl:Class ; rdfs:altLabel "SSbD Assessment"@en ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ssbd:hasPart ; owl:someValuesFrom ssbd:SpecifiedAssessment ], [ a owl:Restriction ; owl:onProperty ssbd:assesses ; owl:someValuesFrom ssbd:SSbDDimension ], ssbd:Assessment ; skos:definition "An assessment of the safety and sustainability of chemicals and materials across their life cycle. Assesses one or more ssbd dimension, through one ore more SSbDSpecifiedAssessments"@en ; skos:prefLabel "SSbDAssessment"@en . ssbd:SedimentToxicity a owl:Class ; dcterms:source "https://www.sciencedirect.com/topics/earth-and-planetary-sciences/sediment-toxicity"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:EnvironmentalRiskAssessment ; skos:altLabel "Sediment Toxicity"@en ; skos:definition "Assessment of effects of pollutants present in sediments on benthic aquatic organisms."@en ; skos:prefLabel "SedimentToxicity"@en . ssbd:SelfTrainingModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SemiSupervicedLearningModel ; skos:definition "A semi-supervised machine learning model that improves model performance by iteratively labeling unlabeled data."@en ; skos:prefLabel "SelfTrainingModel"@en . ssbd:SiameseNeuralNetwork a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:DeepLearningModel ; skos:definition "Class of neural network architectures containing two or more identical subnetworks with shared weights."@en ; skos:prefLabel "SiameseNeuralNetwork"@en . ssbd:SkinAndRespiratorySensitisation a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HazardIdentificationHumanHealth ; skos:altLabel "Skin and Respiratory Sensitisation"@en ; skos:definition "Assessing skin and respiratory sensitisation"@en ; skos:prefLabel "SkinAndRespiratorySensitisation"@en ; skos:scopeNote "Respiratory sensitisation refers to hypersensitivity of the airways occurring after inhalation of a substance or a mixture. Skin sensitisation refers to an allergic response occurring after skin contact with a substance or a mixture.https://unece.org/transport/dangerous-goods/ghs-rev11-2025"@en . ssbd:SocialDimension a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SSbDDimension ; skos:definition "The dimension of social impact in the context of SSbD assessments."@en ; skos:prefLabel "SocialDimension"@en . ssbd:SocialExternalitiesAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:ExternalitiesAssessment ; skos:altLabel "Social Externalities Assessment"@en ; skos:definition "Assessment of social externalities."@en ; skos:prefLabel "SocialExternalitiesAssessment"@en ; skos:scopeNote "Social externalities are the unintended social consequences of economic activities, the hidden costs and benefits that are not reflected in market prices."@en . ssbd:SoilQualityAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:ExposureAssessmentEnvironment ; skos:altLabel "Soil Quality Assessment"@en ; skos:definition "Assessing the concentration of pollutants in soil."@en ; skos:prefLabel "SoilQualityAssessment"@en . ssbd:StepwiseRegressionModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:RegressionModel ; skos:definition "A regression model of fitting regression models in which the choice of predictive variables is carried out by an automatic procedure."@en ; skos:prefLabel "StepwiseRegressionModel"@en . ssbd:StratosphericOzoneLayerDepletionAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:LifeCycleImpactAssessmentCategory ; skos:altLabel "Stratospheric Ozone Layer Depletion Impact Category"@en ; skos:definition "Ozone layer depletion impact category consists of quantitative assessment of potential destruction of the stratospheric ozone layer primarily caused by ozone-depleting substances (ODSs) such as CFCs and HCFCs, which release chlorine or bromine atoms that accelerate the breakdown of ozone molecules."@en ; skos:prefLabel "StratosphericOzoneLayerDepletionImpactCategory"@en ; skos:scopeNote "This is a LCA impact category."@en . ssbd:StructuralMaterial a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A material Designed to bear loads and provide mechanical strength, stiffness, and durability (e.g., steel for bridges, concrete for buildings, aerospace alloys)."@en ; skos:prefLabel "StructuralMaterial"@en . ssbd:SupportVectorMachine a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:Classification ; skos:altLabel "SVM"@en ; skos:definition "Supervised machine learning algorithms used for classification, regression, and outlier detection."@en ; skos:prefLabel "SupportVectorMachine"@en . ssbd:TDistributedStochasticNeighborEmbedding a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:DimensionalityReduction ; skos:altLabel "t-SNE"@en ; skos:definition "A non-linear dimensionality reduction model excellent for visualizing high-dimensional data in 2D or 3D."@en ; skos:prefLabel "TDistributedStochasticNeighborEmbedding"@en . ssbd:TargetTracking a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:ComputerVision ; skos:definition "A computer vision model for automatically identifying objects in a video and interpreting them as a set of trajectories with high accuracy."@en ; skos:prefLabel "TargetTracking"@en . ssbd:TerrestrialEutrophicationImpactAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:LifeCycleImpactAssessmentCategory ; skos:altLabel "Terrestrial Eutrophication Impact Category"@en ; skos:definition "Terrestrial Eutrophication in Life Cycle Assessment (LCA) is an environmental impact category measuring the potential impacts of nutrient enrichment in soils."@en ; skos:prefLabel "TerrestrialEutrophicationImpactCategory"@en ; skos:scopeNote "This is a LCA impact category."@en . ssbd:TerrestrialToxicity a owl:Class ; dcterms:source "https://www.sciencedirect.com/science/chapter/edited-volume/pii/B9780128137246000293"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:EnvironmentalRiskAssessment ; skos:altLabel "Terrestrial Toxicity"@en ; skos:definition "Assessment of effects of a chemical on ecological compartments (soil, sediment) and biological receptors that spend a significant amount of time in a terrestrial environment (invertebrates, reptiles, mammals, birds, plants)."@en ; skos:prefLabel "TerrestrialToxicity"@en . ssbd:TimeData a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:seeAlso ; rdfs:subClassOf ssbd:SymbolicData ; skos:definition "A symbolic data representing time. Format: hh:mm:ss (followed by an optional time zone offset, e.g. +01:00 for Central Europe)."@en ; skos:prefLabel "TimeData"@en . ssbd:Toxicity a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf ssbd:Indicator ; skos:definition "A descriptor for a substance to cause harmful health effects."@en ; skos:prefLabel "Toxicity"@en ; skos:scopeNote "The helth effects can strike a single cell, a group of cells, an organ system, or the entire body. A toxic effect may be visible damage, or a decrease in performance or function measurable only by a test."@en, "Toxicity is always related to a given measurement procedure. Hence, the user is expected to define spesific subclasses defining the measurement procedure that the toxicity is measured according to."@en . ssbd:WaterQualityAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:ExposureAssessmentEnvironment ; skos:altLabel "Water Quality Assessment"@en ; skos:definition "Assessing the concentration of water pollutants in water."@en ; skos:prefLabel "WaterQualityAssessment"@en . ssbd:WorkingHoursAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:WorkerSocialResponsibilityAssessment ; skos:altLabel "Working Hours"@en ; skos:definition "Assessing whether employees and workers are working as per the laws."@en ; skos:prefLabel "WorkingHoursAssessment"@en . ssbd:XGBoostRegessor a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:PredictionLearningModel ; skos:definition "An optimized machine learning algorithm that uses an ensemble of decision trees within a gradient boosting framework to predict continuous numerical values."@en ; skos:prefLabel "XGBoostRegressor"@en ; skos:scopeNote "XGBoost Regressor is widely used in data science competitions and real-world applications due to its speed, performance, and features like built-in regularization and automatic handling of missing values."@en . ssbd:YoungsModulusAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:MechanicalPropertiesAssessment ; skos:altLabel "Young's Modulus Assessment"@en ; skos:definition "Assessment of Young's modulus of materials."@en ; skos:prefLabel "YoungsModulusAssessment"@en . ssbd:chemicalClass a owl:ObjectProperty ; vann:usageNote "Choose one of subclasses of ssbd:Matter."@en ; rdfs:domain prov:Entity ; rdfs:isDefinedBy ssbd: ; rdfs:range ssbd:Matter ; rdfs:subPropertyOf ssbd:standsFor ; skos:definition "Relates an entity to a chemical class that the entity is relevant for."@en ; skos:prefLabel "chemicalClass"@en . ssbd:documentation a owl:ObjectProperty ; rdfs:domain dcat:Resource ; rdfs:isDefinedBy ssbd: ; rdfs:range foaf:Document ; rdfs:subPropertyOf foaf:page, ssbd:isRepresentedBy ; skos:definition "Relates a resource to a page or document documenting this resource."@en ; skos:prefLabel "documentation"@en . ssbd:hasAPI a owl:DatatypeProperty ; rdfs:domain ssbd:Software ; rdfs:isDefinedBy ssbd: ; rdfs:range xsd:boolean ; skos:definition "Whether the software has an API."@en ; skos:prefLabel "hasAPI"@en . ssbd:hasDatum a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:domain ssbd:Dataset ; rdfs:isDefinedBy ssbd: ; rdfs:range ssbd:Datum ; rdfs:subPropertyOf ssbd:hasProperPart ; skos:definition "Relates a dataset to its datum."@en ; skos:prefLabel "hasDatum"@en . ssbd:hasGUI a owl:DatatypeProperty ; rdfs:domain ssbd:Software ; rdfs:isDefinedBy ssbd: ; rdfs:range xsd:boolean ; skos:definition "Whether the software has a GUI."@en ; skos:prefLabel "hasGUI"@en . ssbd:hasJunctionPart a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:isDefinedBy ssbd: ; rdfs:subPropertyOf ssbd:hasProperPart ; skos:altLabel "hasSpatioTemporalPart"@en ; skos:definition "The part is connected with the rest item or members with both hasNext (or its inverse) and hasContact relations."@en ; skos:prefLabel "hasJunctionPart"@en . ssbd:hasMeasurementUnit a owl:ObjectProperty ; rdfs:domain ssbd:Property ; rdfs:isDefinedBy ssbd: ; rdfs:subPropertyOf ssbd:hasDescription ; skos:definition "Connects a property to its unit."@en ; skos:prefLabel "hasUnit"@en ; skos:scopeNote "`ssbd:hasMeasurementUnit` is intended to refer to a unit in an existing unit ontology, like QUDT or EMMO."@en . ssbd:hasSoftware a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:domain ssbd:Computation ; rdfs:isDefinedBy ssbd: ; rdfs:range ssbd:Software ; rdfs:subPropertyOf ssbd:performedBy ; skos:altLabel "hasSoftwareAgent"@en ; skos:definition "Relates a computation to the software used to perform the computation."@en ; skos:prefLabel "hasSoftware"@en . ssbd:hasSpatialPart a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:isDefinedBy ssbd: ; rdfs:subPropertyOf ssbd:hasProperPart ; skos:definition "A proper part of a whole, whose parts always cover the full temporal extension of the whole within a spatial interval."@en ; skos:prefLabel "hasSpatialPart"@en ; skos:scopeNote "The part is connected with the rest item or members with hasContact relations only (no hasNext)."@en . ssbd:hasSubProcess a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:domain ssbd:Process ; rdfs:isDefinedBy ssbd: ; rdfs:range ssbd:Process ; rdfs:subPropertyOf ssbd:hasProperPart ; skos:definition "The relation between a process and one of its process parts."@en ; skos:prefLabel "hasSubProcess"@en . ssbd:hasTemporalPart a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:isDefinedBy ssbd: ; rdfs:subPropertyOf ssbd:hasProperPart ; skos:definition "A relation that identify a proper item part of the whole, whose parts always cover the full spatial extension of the whole within a time interval."@en ; skos:prefLabel "hasTemporalPart"@en ; skos:scopeNote "A temporal part of an item cannot both cause and be caused by any other proper part of the item."@en . ssbd:inDomain a ssbd:DomainOfApplicabilityStatus ; skos:definition "The input is within the valid domain."@en ; skos:prefLabel "inDomain"@en . ssbd:isDescriptionOf a owl:ObjectProperty ; rdfs:domain ssbd:Description ; rdfs:isDefinedBy ssbd: ; rdfs:range prov:Entity ; rdfs:subPropertyOf ssbd:standsFor ; owl:inverseOf ssbd:hasDescription ; skos:definition "Connects a description to an entity."@en ; skos:prefLabel "isDescriptionOf"@en . ssbd:isInterpretedBy a owl:ObjectProperty ; rdfs:domain ssbd:Sign ; rdfs:isDefinedBy ssbd: ; rdfs:range ssbd:Interpreter ; rdfs:subPropertyOf ssbd:semiotical ; skos:definition "Connects a sign (e.g. a property) to an interpreter."@en ; skos:prefLabel "isInterpretedBy"@en . ssbd:isSubmoduleOf a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:domain ssbd:Software ; rdfs:isDefinedBy ssbd: ; rdfs:range ssbd:Software ; rdfs:subPropertyOf [ owl:inverseOf ssbd:hasProperPart ], ssbd:parthood ; skos:altLabel "isSoftwareSubmoduleOf"@en ; skos:definition "A parthood relation that relates a submodule of a software to the software."@en ; skos:prefLabel "isSubmoduleOf"@en . ssbd:outOfDomain a ssbd:DomainOfApplicabilityStatus ; skos:definition "The input is outside the valid doamin."@en ; skos:prefLabel "outOfDomain"@en . ssbd:performedWith a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:isDefinedBy ssbd: ; rdfs:range ; rdfs:subPropertyOf [ owl:inverseOf ssbd:participatesTo ], ssbd:wasAssociatedWith ; skos:altLabel "hasUnintentionalAgent"@en ; skos:definition "Relates an activity to an unintentional agent that drives the process."@en ; skos:prefLabel "performedWith"@en . ssbd:priorRelease a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:domain ssbd:Software ; rdfs:isDefinedBy ssbd: ; rdfs:range ssbd:Software ; rdfs:subPropertyOf ssbd:causedBy ; skos:definition "Direct relation that relates a software to the most resent earlier release of the software."@en ; skos:prefLabel "priorRelease"@en ; skos:scopeNote "Useful for tracking the provenance of software releases."@en . ssbd:tierLevel a owl:ObjectProperty ; vann:usageNote "Should be one of: ssbd:tierlevel1 (ideation/design), ssbd:tierlevel2 (lab phase/development), ssbd:tierlevel3 (up-scaling/production)"@en ; rdfs:domain prov:Entity ; rdfs:isDefinedBy ssbd: ; rdfs:range ssbd:TierLevel ; rdfs:subPropertyOf ssbd:hasProperty ; skos:definition "Relate an entity to an SSbD tier level."@en ; skos:prefLabel "tierLevel"@en . ssbd:tierlevel1 a ssbd:TierLevel ; skos:prefLabel "ideation/design"@en . ssbd:tierlevel2 a ssbd:TierLevel ; skos:prefLabel "lab phase/development"@en . ssbd:tierlevel3 a ssbd:TierLevel ; skos:prefLabel "up-scaling/production"@en . ssbd:undefined a ssbd:DomainOfApplicabilityStatus ; skos:definition "The applicability of the given input is undefined."@en ; skos:prefLabel "undefined"@en . ssbd:wasDerivedBy a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:domain prov:Entity ; rdfs:isDefinedBy ssbd: ; rdfs:range prov:Entity ; rdfs:subPropertyOf prov:wasDerivedBy, ssbd:processedFrom ; skos:definition "Indirect relation that relates the output entity of an activity to its input entity."@en ; skos:prefLabel "wasDerivedBy"@en . widoco:introduction a owl:AnnotationProperty ; rdfs:isDefinedBy . dcterms:LicenseDocument a owl:Class ; rdfs:label "License Document"@en ; dcterms:issued "2008-01-14T00:00:00"^^xsd:dateTime ; rdfs:comment "A legal document giving official permission to do something with a resource."^^xsd:string, "A legal document giving official permission to do something with a resource."@en ; rdfs:isDefinedBy , ; rdfs:subClassOf dcterms:RightsStatement . a owl:Class ; rdfs:label "molar refractivity"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Molar refractviity is a measure of the total polarizability of a mole of a substance and is dependent on the temperature, the index of refraction, and the pressure."@en ; skos:prefLabel "MolarRefractivity"@en . a owl:Class ; rdfs:label "canonical SMILES descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A canonical SMILES descriptor is a SMILES descriptor that is produced using a canonicalization algorithm which results in one special generic SMILES among all valid possibilities."@en ; skos:prefLabel "CanonicalSMILESDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "S stereochemical descriptor"@en ; skos:prefLabel "SStereochemicalDescriptor"@en . a owl:Class ; rdfs:label "positional descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A positional descriptor is a chemical descriptor which describes some aspect of the position, or location of a chemical entity, or of the relative parts of a chemical entity with respct to one another."@en ; skos:prefLabel "PositionalDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "- stereochemical descriptor"@en ; skos:prefLabel "MinusStereochemicalDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "L stereochemical descriptor"@en ; skos:prefLabel "LStereochemicalDescriptor"@en . a owl:Class ; rdfs:label "aromaticity descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "An aromaticity descriptor is a chemical descriptor which indicates the aromaticity of a molecular entity."@en ; skos:prefLabel "AromaticityDescriptor"@en . a owl:Class ; rdfs:label "file"@en, "melt mass flow rate"@en ; dcterms:creator ; dcterms:date "2017-02-09T14:29:12+00:00"^^xsd:dateTime ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:prefLabel "File"@en, "MeltMassFlowRate"@en . a owl:Class ; rdfs:label "InChIKey"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_36357 ], ; skos:prefLabel "InChIKey"@en . a owl:Class ; rdfs:label "hybridization descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_33250 ], ; skos:definition "A hybridization descriptor is a chemical descriptor that is about the hybridization of atomic orbitals in a molecular entity."@en ; skos:prefLabel "HybridizationDescriptor"@en . a owl:Class ; rdfs:label "systematic name"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A systematic name is a molecular entity name which is formulated systematically from the structure of the molecular entity."@en ; skos:prefLabel "SystematicName"@en . a owl:Class ; rdfs:label "IUPAC name"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "An IUPAC name is a systematic name which is formulated according to the rules and recommendations for chemical nomenclature set out by the International Union of Pure and Applied Chemistry (IUPAC)."@en ; skos:prefLabel "IUPACName"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "PubChem compound identifier (CID)"@en ; skos:prefLabel "PubChemCompoundIdentifier(CID)"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Topological surface area descriptor"@en ; skos:prefLabel "TopologicalSurfaceAreaDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Topological polar surface area descriptor"@en ; skos:prefLabel "TopologicalPolarSurfaceAreaDescriptor"@en . a owl:Class ; rdfs:label "TPSA"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2"@en ; skos:prefLabel "TPSA"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Collection of 3D coordinates"@en ; skos:prefLabel "CollectionOf3DCoordinates"@en . a owl:Class ; rdfs:label "XLogP descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "XLogP"@en ; skos:definition "A LogP descriptor based on the atom-type method described in Wang, R., Fu, Y., and Lai, L.. A New Atom-Additive Method for Calculating Partition Coefficients, Journal of Chemical Information and Computer Sciences. vol. 37. 1997, pp. 615-621."@en ; skos:prefLabel "XLogPDescriptor"@en . a owl:Class ; rdfs:label "tautomer count"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "a count descriptor that denotes the number of tautomers."@en ; skos:prefLabel "TautomerCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Defined atom stereocenter count"@en ; skos:prefLabel "DefinedAtomStereocenterCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Undefined atom stereocenter count"@en ; skos:prefLabel "UndefinedAtomStereocenterCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Defined bond stereocenter count"@en ; skos:prefLabel "DefinedBondStereocenterCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Undefined bond stereocenter count"@en ; skos:prefLabel "UndefinedBondStereocenterCount"@en . a owl:Class ; rdfs:label "exact mass descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "an exact mass descriptor corresponds to the mass of the most intense molecule/ion peak in an MS spec, and when calculated denotes the mass of an ion or a molecule containing most likely isotopic composition for a single random molecule."@en ; skos:prefLabel "ExactMassDescriptor"@en . a owl:Class ; rdfs:label "size of largest chain"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ], [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "The largest chain size descriptor is a count descriptor that gives the integer length (number of atoms) in the largest chain in a molecular entity."@en ; skos:prefLabel "SizeOfLargestChain"@en . a owl:Class ; rdfs:label "refractive index descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition "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 ; skos:prefLabel "RefractiveIndexDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition "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 ; skos:prefLabel "BoilingPointDescriptor"@en . a owl:Class ; rdfs:label "total formal charge descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "A charge descriptor that gives the total charge for a molecule"@en ; skos:prefLabel "TotalFormalChargeDescriptor"@en . a owl:Class ; rdfs:label "covalent unit count"@en, "histidine count"@en ; rdfs:isDefinedBy ; rdfs:subClassOf , ; skos:definition "The number of covalent units (molecule / ion) in a chemical structure"@en ; skos:prefLabel "CovalentUnitCount"@en, "HistidineCount"@en . a owl:Class ; rdfs:label "ALogP descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "ALogP"@en ; skos:definition "The ALogP descriptor described by Ghose and Crippen in 1986 and 1987."@en ; skos:prefLabel "ALogPDescriptor"@en . a owl:Class ; rdfs:label "heavy atom count"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "The number of non-hydrogen atoms"@en ; skos:prefLabel "HeavyAtomCount"@en . a owl:Class ; rdfs:label "isotope atom count"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "The sum of all atoms enriched with respect to a particular atom isotope"@en ; skos:prefLabel "IsotopeAtomCount"@en . a owl:Class ; ns2:IAO_0000115 """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 """^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Rule of three passes descriptor"@en ; skos:prefLabel "RuleOfThreePassesDescriptor"@en . a owl:Class ; ns2:IAO_0000115 """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 """^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Medchem friendly descriptor"@en ; skos:prefLabel "MedchemFriendlyDescriptor"@en . a owl:Class ; ns2:IAO_0000115 "Molecular Species is a description of the predominant form of the molecule at pH7.4. "^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Molecular species at pH 7.4 descriptor"@en ; skos:prefLabel "MolecularSpeciesAtPH7.4Descriptor"@en . a owl:Class ; ns2:IAO_0000115 "A descriptor that specifies the integer count of cycles in a given molecular entity."^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Cycle count"@en ; skos:prefLabel "CycleCount"@en . a owl:Class ; rdfs:label "molar volume descriptor"@en ; ns2:IAO_0000117 "Colin Batchelor"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A descriptor of the volume occupied by one mole of the given substance at a given temperature and pressure."@en ; skos:prefLabel "MolarVolumeDescriptor"@en . a owl:Class ; rdfs:label "density descriptor"@en ; ns2:IAO_0000117 "Colin Batchelor"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition "A descriptor of the density of a given substance at a given temperature and pressure."@en ; skos:prefLabel "DensityDescriptor"@en . a owl:Class ; rdfs:label "flash point descriptor"@en ; ns2:IAO_0000117 "Colin Batchelor"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition """A descriptor of the flash point of a substance at a given pressure. The flash point is the minimum temperature at which a mixture of the substance with air can be ignited, within its explosive range."""@en ; skos:prefLabel "FlashPointDescriptor"@en . a owl:Class ; rdfs:label "enthalpy of vaporization descriptor"@en ; ns2:IAO_0000117 "Colin Batchelor"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A descriptor of the energy taken in by a chemical substance on vaporization at a given temperature and pressure."@en ; skos:prefLabel "EnthalpyOfVaporizationDescriptor"@en . a owl:Class ; rdfs:label "vapour pressure descriptor"@en ; ns2:IAO_0000117 "Colin Batchelor"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A descriptor of the pressure exerted by the vapour phase of a chemical substance on its condensed phase at a given temperature and pressure."@en ; skos:prefLabel "VapourPressureDescriptor"@en . a owl:Class ; rdfs:label "surface tension descriptor"@en ; ns2:IAO_0000117 "Colin Batchelor"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A descriptor of the disposition of a portion of liquid to resist a force."@en ; skos:prefLabel "SurfaceTensionDescriptor"@en . a owl:Class ; ns2:IAO_0000115 "A preferred name in ChemSpider by virtue of having been validated by a curator."^^xsd:string ; ns2:IAO_0000117 "Person: Colin Batchelor"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "ChemSpider validated synonym"@en ; skos:prefLabel "ChemSpiderValidatedSynonym"@en . a owl:Class ; rdfs:label "absolute configuration stereochemical descriptor"@en ; dcterms:creator ; dcterms:date "2022-07-11T08:01:45+00:00"^^xsd:dateTime ; dcterms:source "https://doi.org/10.1351/goldbook.A00020"^^xsd:anyURI ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "The spatial arrangement of the atoms of a chiral molecular entity (or group) and its stereochemical description e.g. R or S."@en ; skos:prefLabel "AbsoluteConfigurationStereochemicalDescriptor"@en . a owl:Class ; rdfs:label "gravitational index"@en ; bibo:doi "http://dx.doi.org/10.1021/jp953224q"^^xsd:string ; ns1:short_name "gravitationalIndex"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Descriptor characterizing the mass distribution of the molecule."@en ; skos:prefLabel "GravitationalIndex"@en . rdfs:subClassOf . rdf:JSON a rdfs:Datatype . prov:used a owl:ObjectProperty ; rdfs:label "used"^^xsd:string ; rdfs:comment "A prov:Entity that was used by this prov:Activity. For example, :baking prov:used :spoon, :egg, :oven ."@en ; rdfs:domain prov:Activity ; rdfs:isDefinedBy , ; rdfs:range prov:Entity ; rdfs:subPropertyOf prov:wasInfluencedBy ; prov:category "starting-point"^^xsd:string ; prov:component "entities-activities"^^xsd:string ; prov:inverse "wasUsedBy"^^xsd:string . prov:wasAssociatedWith a owl:ObjectProperty ; rdfs:label "wasAssociatedWith"^^xsd:string ; rdfs:comment "An prov:Agent that had some (unspecified) responsibility for the occurrence of this prov:Activity."@en ; rdfs:domain prov:Activity ; rdfs:isDefinedBy , ; rdfs:range prov:Agent ; rdfs:subPropertyOf prov:wasInfluencedBy ; prov:category "starting-point"^^xsd:string ; prov:component "agents-responsibility"^^xsd:string ; prov:inverse "wasAssociateFor"^^xsd:string . prov:wasAttributedTo a owl:ObjectProperty ; rdfs:label "wasAttributedTo"^^xsd:string ; rdfs:comment "Attribution is the ascribing of an entity to an agent."@en ; rdfs:domain prov:Entity ; rdfs:isDefinedBy , ; rdfs:range prov:Agent ; rdfs:subPropertyOf prov:wasInfluencedBy ; prov:category "starting-point"^^xsd:string ; prov:component "agents-responsibility"^^xsd:string ; prov:definition "Attribution is the ascribing of an entity to an agent."@en ; prov:inverse "contributed"^^xsd:string . prov:wasInformedBy a owl:ObjectProperty ; rdfs:label "wasInformedBy"^^xsd:string ; rdfs:comment "An activity a2 is dependent on or informed by another activity a1, by way of some unspecified entity that is generated by a1 and used by a2."@en ; rdfs:domain prov:Activity ; rdfs:isDefinedBy , ; rdfs:range prov:Activity ; rdfs:subPropertyOf prov:wasInfluencedBy ; prov:category "starting-point"^^xsd:string ; prov:component "entities-activities"^^xsd:string ; prov:inverse "informed"^^xsd:string . foaf:Organization rdfs:subClassOf ssbd:Object . foaf:Project rdfs:subClassOf prov:Entity . a foaf:Person ; skos:prefLabel "FrancescaBleken"^^xsd:string ; foaf:name "Francesca Lønstad Bleken"^^xsd:string ; foaf:workplaceHomepage . a foaf:Person ; skos:prefLabel "AlexeHaywood"^^xsd:string ; foaf:name "Alexe Haywood"^^xsd:string ; foaf:workplaceHomepage . a foaf:Person ; skos:prefLabel "JesperFriis"^^xsd:string ; foaf:name "Jesper Friis"^^xsd:string ; foaf:workplaceHomepage . a foaf:Person ; skos:prefLabel "ThomasExner"^^xsd:string ; foaf:name "Thomas Exner"^^xsd:string ; foaf:workplaceHomepage . a foaf:Person ; skos:prefLabel "DominicRuss"^^xsd:string ; foaf:name "Dominic Russ"^^xsd:string ; foaf:workplaceHomepage . a foaf:Person ; skos:prefLabel "HuiYang"^^xsd:string ; foaf:name "Hui Yang"^^xsd:string ; foaf:workplaceHomepage . a foaf:Person ; skos:prefLabel "IndraniMahapatra"^^xsd:string ; foaf:name "Indrani Mahapatra"^^xsd:string ; foaf:workplaceHomepage . a foaf:Person ; skos:prefLabel "JohDokler"^^xsd:string ; foaf:name "Joh Dokler"^^xsd:string ; foaf:workplaceHomepage . a foaf:Person ; skos:prefLabel "IseultLynch"^^xsd:string ; foaf:name "Iseult Lynch"^^xsd:string ; foaf:workplaceHomepage . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:Data ; skos:definition "A data model describing the datum/properties of a dataset."@en ; skos:prefLabel "DataModel"@en . rdfs:subClassOf . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:Model ; skos:altLabel "AnalogicalIcon"@en ; skos:definition "A model that represents the internal logical structure of the object."@en ; skos:example "A physics equation is replicating the mechanisms internal to the object."@en, "Electrical diagram is diagrammatic and resemblance"@en, "MODA and CHADA are diagrammatic representation of a simulation or a characterisation workflow."@en ; skos:prefLabel "AnalogicalModel"@en ; skos:scopeNote "A model that focus on HOW the object works."@en, "The subclass of model inspired by Peirceian category (b) the diagram, whose internal relations, mainly dyadic or so taken, represent by analogy (with the same logic) the relations in something (e.g. math formula, geometric flowchart)."@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "Composite"@en ; skos:definition "A material that contains two or more constituent materials."@en ; skos:prefLabel "CompositeMaterial"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A mathematical model based on observed data, measurements, or experimental results."@en ; skos:prefLabel "DataBasedModel"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ssbd:implementsModel ; owl:someValuesFrom ], ssbd:Software ; skos:altLabel "DataProcessingApplication"@en ; skos:definition "A software program aimed for data processing."@en ; skos:prefLabel "DataProcessingSoftware"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:Model ; skos:altLabel "FunctionalIcon"@en ; skos:definition "A model that imitates one representative character of the object. It share external similarities with the object, but not necessarily the same internal logical structure."@en ; skos:example "A data based model is only a functional model, since it provide the same relations between the properties of the object (e.g., it can predict some properties as function of others) but is not considering the internal mechanisms (i.e., it can ignore the physics)."@en ; skos:prefLabel "FunctionalModel"@en ; skos:scopeNote "A model that focusing WHAT the object does."@en, "This subclass of model inspired by Peirceian category (c) the metaphor, which represents the representative character of a sign by representing a parallelism in something else."@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:DeepLearningModel ; skos:altLabel "GenerativeArtificialIntelligenceModel"@en ; skos:definition "An AI model that can generate new content, like text, images or code."@en ; skos:example "Chatbots"@en ; skos:prefLabel "GenerativeAIModel"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A granular material is a conglomeration of discrete solid, macroscopic particles that are large enough to avoid thermal motion fluctuations, and characterized by a loss of energy whenever the particles interact."@en ; skos:prefLabel "GranularMaterial"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf prov:Agent ; skos:definition "An agent that is driven by the intention to reach a defined objective in driving a process."@en ; skos:prefLabel "IntentionalAgent"@en ; skos:scopeNote "Intentionality is not limited to human agents, but in general to all agents that have the capacity to decide to act in driving a process according to a motivation"@en, "Intentionality will, as of today, normally apply to humans or decision systems designed by humans aimed for reaching a defined objective."@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A standalone atom with an unbalanced number of electrons with respect to its atomic number."@en ; skos:prefLabel "IonAtom"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:prefLabel "MaterialBySize"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A matter that is not a particulate matter and that does not fullfill the criteria of being a continuum substance."@en ; skos:example """nanoparticle, quantum dot, carbon nanotupe"""@en ; skos:prefLabel "MesoscopicSubstance"@en ; skos:scopeNote "Mesoscopic substances typically exist on a length scale between atoms and molecules and macroscopic (bulk) substances. They are typically in the range of some nanometers to about a micrometer and often exhibit unique physical properties due to their size and shape."@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "Phase"@en ; skos:definition "A matter object throughout which all physical properties of a material are essentially uniform."@en ; skos:prefLabel "PhaseOfMatter"@en ; skos:scopeNote """In the physical sciences, a phase is a region of space (a thermodynamic system), throughout which all physical properties of a material are essentially uniform. Examples of physical properties include density, index of refraction, magnetization and chemical composition. A simple description is that a phase is a region of material that is chemically uniform, physically distinct, and (often) mechanically separable. In a system consisting of ice and water in a glass jar, the ice cubes are one phase, the water is a second phase, and the humid air is a third phase over the ice and water. The glass of the jar is another separate phase. The term phase is sometimes used as a synonym for state of matter, but there can be several immiscible phases of the same state of matter. Also, the term phase is sometimes used to refer to a set of equilibrium states demarcated in terms of state variables such as pressure and temperature by a phase boundary on a phase diagram. Because phase boundaries relate to changes in the organization of matter, such as a change from liquid to solid or a more subtle change from one crystal structure to another, this latter usage is similar to the use of "phase" as a synonym for state of matter. However, the state of matter and phase diagram usages are not commensurate with the formal definition given above and the intended meaning must be determined in part from the context in which the term is used."""@en . rdfs:subClassOf ssbd:Property . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "An entity made of two or more bonded atoms."@en ; skos:prefLabel "PolyAtomicEntity"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:Model ; skos:altLabel "ResemblanceIcon"@en ; skos:definition "A model that mimics the spatial or temporal shape of the object."@en ; skos:example "A geographical map that imitates the shape of the landscape and its properties at a specific historical time."@en ; skos:prefLabel "ResemblanceModel"@en ; skos:scopeNote "A model that focus on WHERE/WHEN the object is, in the sense of spatial or temporal shape."@en, "The subclass of model inspired by Peirceian category a) the image, which depends on a simple quality (e.g. picture)."@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A mathematical model that embodies a set of statistical assumptions concerning the generation of sample data (and similar data from a larger population)."@en ; skos:prefLabel "StatisticalModel"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A statistical model for analyzing data to determine if research results are significant and to decide whether to reject the null hypothesis, assessing if findings occurred by chance."@en ; skos:prefLabel "StatisticalTest"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf prov:Agent ; skos:definition "An agent that is driven by the law of physics rather than the intention to reach a defined objective."@en ; skos:example "A catalyst."@en ; skos:prefLabel "UnintentionalAgent"@en . ssbd:Bagging a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:PredictionLearningModel ; skos:definition "A prediction learning meta-algorithm designed to improve the stability and accuracy of predictive models, specifically by reducing variance and helping to avoid overfitting."@en ; skos:prefLabel "Bagging"@en . ssbd:Boosting a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:PredictionLearningModel ; skos:definition "A prediction learning ensemble model designed to improve the predictive performance of models by converting multiple \"weak learners\" (models with low predictive power, often simple decision trees) into a single \"strong learner\"."@en ; skos:prefLabel "Boosting"@en . ssbd:Dataset a owl:Class ; vann:usageNote "A collection of (more than one) datum, published or curated by a single agent, and available for access or download in one or more representations."@en ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ssbd:hasPart ; owl:someValuesFrom ssbd:Datum ], ssbd:Data ; skos:definition "Encoded data made of more than one datum."@en ; skos:prefLabel "Dataset"@en . ssbd:EconomicSustainabilityAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ssbd:assesses ; owl:someValuesFrom ssbd:EconomicSustainabilityDimension ], ssbd:SustainabilityAssessment ; skos:altLabel "Economic Sustainability Assessment"@en ; skos:definition "Assessment of economic sustainability aspects of chemicals and materials during production, transport, use, and disposal."@en ; skos:prefLabel "EconomicSustainabilityAssessment"@en ; skos:scopeNote "The superclass of all SSbD Assessments within the economic sustainability dimension."@en . ssbd:EconomicSustainabilityDimension a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SSbDDimension ; skos:altLabel "Economic Sustainability Dimension"@en ; skos:definition "The dimension of economic sustainability within the SSbD framework."@en ; skos:prefLabel "EconomicSustainabilityDimension"@en . ssbd:EnsembleLearningModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A machine learning model that combines multiple individual models (often called base learners or weak learners) to produce a single, more accurate, and robust predictive model."@en ; skos:prefLabel "EnsembleLearningModel"@en . ssbd:EnvironmentalSustainabilityDimension a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SSbDDimension ; skos:altLabel "Environmental Sustainability Dimension"@en ; skos:definition "The dimension of environmental sustainability within the SSbD framework of chemicals and materials."@en ; skos:prefLabel "EnvironmentalSustainabilityDimension"@en . ssbd:FunctionalityDimension a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SSbDDimension ; skos:altLabel "Functionality Dimension"@en ; skos:definition "The dimension of functionality in the context of SSbD assessments."@en ; skos:prefLabel "FunctionalityDimension"@en ; skos:scopeNote "The term functionality is defined as the quality of being useful, practical, and fit-for- purpose for which something was made. It is neither a property nor an application itself. It is rather the relationship between the use-oriented (functional) properties and the practical use of a chemical or material in such a way that the use of the chemical or material has a positive influence on a task or a potential application. https://www.oecd.org/en/publications/safe-and-sustainable-by-design-tools-integrative-systems-and-platforms-for-nanomaterials-and-nano-enabled-products_e411a4b7-en.html"@en . ssbd:HazardAssessmentEnvironment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SafetyAssessment ; skos:altLabel "Hazard Assessment Environment"@en ; skos:definition "Determination of factors controlling the likely effects of a hazard, such as the dose-effect and dose-response relationships, variations in target susceptibility, bioaccumulation potential, persistence, and mechanism of toxicity."@en ; skos:prefLabel "HazardAssessmentEnvironment"@en . ssbd:Information a owl:Class ; rdfs:isDefinedBy ssbd:, "Luciano Floridi, Information - A Very Short Introduction, Oxford University Press (2010) ISBN: 9780199551378"@en ; rdfs:subClassOf ssbd:Data, ssbd:Sign ; skos:definition "Data with meaning (semiotic sign)."@en ; skos:prefLabel "Information"@en . ssbd:IntData a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:seeAlso ; rdfs:subClassOf ssbd:LongData ; skos:definition "A data representing a 32-bit integer number."@en ; skos:prefLabel "IntData"@en . ssbd:IntegerData a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:seeAlso ; rdfs:subClassOf ssbd:NumericalData ; skos:definition "A data representing an arbritrary sized integer number."@en ; skos:prefLabel "IntegerData"@en . ssbd:Interpreter a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf prov:Agent ; skos:definition "The agent that connects the sign to an entity in a semiotic (meaning-making) process."@en ; skos:example "A person (interpreter) that measures the length (sign) of an pencil (object)."@en ; skos:prefLabel "Interpreter"@en . ssbd:KnowledgeRepresentation a owl:Class ; rdfs:isDefinedBy ; rdfs:seeAlso "Liu HC, You JX, Li Z, Tian G (2017) Fuzzy Petri nets for knowledge representation and reasoning: A literature review. Eng Appl Artif Intell 60:45–56."^^xsd:string ; rdfs:subClassOf ssbd:CognitionAndLearningModel ; skos:definition "Represent facts in the format of reusable knowledge. It combines a series of rules to simulate how a human brain functions through artificial means. It can make inferences and judgments based on knowledge provided by one or more experts and simulate human experts' decision-making process."@en ; skos:prefLabel "KnowledgeRepresentation"@en . ssbd:LongData a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:seeAlso ; rdfs:subClassOf ssbd:IntegerData ; skos:definition "A data representing a 64-bit integer number."@en ; skos:prefLabel "LongData"@en . ssbd:ModernGenerativeAIModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf , ssbd:TransformerAI ; skos:definition "Generative AI based on the transformer architecture."@en ; skos:prefLabel "ModernGenerativeAIModel"@en . ssbd:NanoStructuredMaterial a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; owl:seeAlso , ; skos:definition "A material with at least one physically or chemically distinct region with at least one dimension in the range of 1-100 nm."@en ; skos:prefLabel "NanoStructuredMaterial"@en ; skos:scopeNote "Nanostructured materials are considered to be 3-dimensional nanomaterials."@en . ssbd:NaturalLanguageGeneration a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A subfield of natural language processing (NLP) that automatically converts structured data or input into human-like written or spoken text."@en ; skos:prefLabel "NaturalLanguageGeneration"@en . ssbd:OccupationalHealthandSafetyAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SocialSustainabilityAssessment ; skos:altLabel "Occupational Health and Safety assessment"@en ; skos:definition "Assessment of occupational, health and safety of workers engaged in production and transportation of chemicals and materials."@en ; skos:prefLabel "OccupationalHealthandSafetyAssessment"@en . ssbd:PhysicalPropertiesAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:FunctionalityAssessment ; skos:altLabel "Physical Properties Assessment"@en ; skos:definition "Assessment of physical properties of chemicals and materials."@en ; skos:prefLabel "PhysicalPropertiesAssessment"@en . ssbd:QSARModel a owl:Class ; rdfs:isDefinedBy ; rdfs:seeAlso ; rdfs:subClassOf ; skos:definition "A mathematical model (often a statistical correlation) relating one or more quantitative parameters derived from chemical structure to a quantitative measure of a property or activity (e.g. related to physical-chemical properties, ecotoxicology, environmental fate and transport, and human health hazards). QSARs are quantitative models yielding a continuous or categorical result."@en ; skos:prefLabel "QSARModel"@en ; skos:scopeNote "The aim of a QSAR model is typically to reduce time, monetary cost and needed animal testing."@en, "To facilitate practical application of (Q)SAR approaches in regulatory contexts by governments and industry and to improve their regulatory acceptance, the OECD (Q)SAR project has developed various outcomes such as the principles for the validation of (Q)SAR models, guidance documents as well as the QSAR Toolbox."@en . ssbd:RandomForest a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:PredictionLearningModel ; skos:definition "A prediction learning model for classification and regression that builds multiple decision trees during training."@en ; skos:prefLabel "RandomForest"@en . ssbd:RecommenderSystem a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SupervisedLearningModel ; skos:altLabel "Recommendation"@en ; skos:definition "A information filtering system using supervised learning to suggest items most relevant to a particular user."@en ; skos:prefLabel "RemommenderSystem"@en . ssbd:SafeWorkingConditionsAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:OccupationalHealthandSafetyAssessment ; skos:altLabel "Safe Working Conditions Assessment"@en ; skos:definition "Assessing safety performance in manufacturing facilities using various Key Performance Indicators, such as Lost Time Injury Frequency Rate (LTIFR), near-miss reporting rates."@en ; skos:prefLabel "SafeWorkingConditionsAssessment"@en . ssbd:SafetyDimension a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SSbDDimension ; skos:altLabel "Safety Dimension"@en ; skos:definition "Assessing hazards, exposure, and risks from chemicals and materials throughout their life cycle within the SSbD framework."@en, "The dimension of safety in the context of SSbD assessments."@en ; skos:prefLabel "SafetyDimension"@en . ssbd:ShortData a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:seeAlso ; rdfs:subClassOf ssbd:IntData ; skos:definition "A data representing a 16-bit integer number."@en ; skos:prefLabel "ShortData"@en . ssbd:SocialSustainabilityDimension a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SSbDDimension ; skos:altLabel "Social Sustainability Dimension"@en ; skos:definition "The dimension of social sustainability within the SSbD framework for chemicals and materials."@en ; skos:prefLabel "SocialSustainabilityDimension"@en . ssbd:SustainabilityDimension a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SSbDDimension ; skos:altLabel "Sustainability Dimension"@en ; skos:definition "The dimension of sustainability in the context of SSbD assessments of chemicals and materials."@en ; skos:prefLabel "SustainabilityDimension"@en ; skos:scopeNote "Sustainability is the state of the global system, including environmental, social and economic aspects, in which the needs of the present are met without compromising the ability of future generations to meet their own need. Note 1 to entry:The environmental, social and economic aspects interact, are interdependent and are often referred to as the three dimensions of sustainability. Note 2 to entry: Sustainability is the goal of sustainable development. https://www.iso.org/obp/ui/en/#iso:std:iso:guide:82:ed-2:v1:en"@en . ssbd:TextGeneration a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:NaturalLanguageGeneration ; skos:definition "Natural language subfield that focuses on automatically producing human-like, coherent, and contextually relevant text or speech from structured or unstructured data."@en ; skos:prefLabel "TextGeneration"@en . ssbd:ThermalPropertiesAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:FunctionalityAssessment ; skos:altLabel "Thermal Properties Assessment"@en ; skos:definition "Assessment of thermal properties of chemicals and materials."@en ; skos:prefLabel "ThermalPropertiesAssessment"@en . ssbd:TransformerAI a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:DeepLearningModel ; skos:definition "Deep-learning architecture introduced by Google in 2017 that power modern generative AI like ChatGPT and Gemini."@en ; skos:prefLabel "TransformerAI"@en ; skos:scopeNote ""@en . ssbd:UnsupervicedLearningModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A type of machine learning that analyzes and clusters unlabeled datasets to discover hidden patterns, structures, or relationships without human intervention."@en ; skos:prefLabel "UnsupervicedLearningModel"@en . ssbd:causal a owl:ObjectProperty ; rdfs:isDefinedBy ; skos:definition "The root of all causal SSbD relations."@en ; skos:prefLabel "causal"@en ; skos:scopeNote "Causality is the fundamental concept describing how entities affect each other."@en . ssbd:equalsTo a owl:ObjectProperty, owl:SymmetricProperty ; rdfs:isDefinedBy ssbd: ; rdfs:subPropertyOf [ owl:inverseOf ssbd:hasPart ], ssbd:hasPart ; skos:definition "The relation between two indeviduals representing the same entity."@en ; skos:editorialNote "The main purpose of this relation is to locically define hasProperPart."^^xsd:string ; skos:prefLabel "equalsTo"@en . ssbd:hasDataValue a owl:DatatypeProperty ; rdfs:domain ssbd:Data ; rdfs:isDefinedBy ; skos:definition "Relates a data individual to its literal value."@en ; skos:prefLabel "hasDataValue"@en . ssbd:hasInput a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:domain prov:Activity ; rdfs:isDefinedBy ssbd: ; rdfs:range prov:Entity ; rdfs:subPropertyOf ssbd:isOvercrossedBy ; skos:definition "Relates an activity to an entity that is input to the activity."@en ; skos:prefLabel "hasInput"@en ; skos:scopeNote "The activity A proper overlaps the entity E, where the non-overlapping part of E causes A."@en . ssbd:hasOutput a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:domain prov:Activity ; rdfs:isDefinedBy ssbd: ; rdfs:range prov:Entity ; rdfs:subPropertyOf ssbd:isOvercrossedBy ; skos:definition "Relates an activity to an entity that is the output of the activity."@en ; skos:prefLabel "hasOutput"@en ; skos:scopeNote "The activity A proper overlaps the entity E, where the non-overlapping part of E is caused by A."@en . ssbd:hasParticipant a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:isDefinedBy ssbd: ; rdfs:subPropertyOf ssbd:hasProperPart ; skos:definition "The relation between a process and an object participating to it, i.e. that is relevant to the process itself."@en ; skos:prefLabel "hasParticipant"@en ; skos:scopeNote "Participation is a parthood relation - you must be part of the process to contribute to it. A participant whose 4D extension is totally contained within the process."@en . ssbd:isPropertyOf a owl:ObjectProperty ; rdfs:domain ssbd:Property ; rdfs:isDefinedBy ssbd: ; rdfs:range prov:Entity ; rdfs:subPropertyOf ssbd:standsFor ; owl:inverseOf ssbd:hasProperty ; skos:definition "Connects a property to an entity."@en ; skos:prefLabel "isPropertyOf"@en . ssbd:nonOverlaps a owl:IrreflexiveProperty, owl:ObjectProperty, owl:SymmetricProperty ; rdfs:isDefinedBy ssbd: ; rdfs:subPropertyOf ssbd:parthood ; owl:propertyDisjointWith ssbd:overlaps ; skos:definition "The relation between two individuals that does not share any parts."@en ; skos:prefLabel "nonOverlaps"@en . ssbd:performedBy a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:isDefinedBy ssbd: ; rdfs:range ; rdfs:subPropertyOf [ owl:inverseOf ssbd:participatesTo ], ssbd:wasAssociatedWith ; skos:altLabel "hasIntentionalAgent"@en ; skos:definition "Relates an activity to an intentional agent that drives the process."@en ; skos:prefLabel "performedBy"@en . ssbd:wasInformedBy a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:domain prov:Activity ; rdfs:isDefinedBy ssbd: ; rdfs:range prov:Activity ; rdfs:subPropertyOf prov:wasInformedBy, ssbd:isAfter ; skos:definition "A one-directional relation between an activity that affects the subject activity."@en ; skos:prefLabel "wasInformedBy"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "RS stereochemical descriptor"@en ; skos:prefLabel "RSStereochemicalDescriptor"@en . a owl:Class ; rdfs:label "stereochemical descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A stereochemical descriptor is a chemical descriptor which describes some aspect of the three dimensional structure of a chemical entity."@en ; skos:prefLabel "StereochemicalDescriptor"@en . a owl:Class ; rdfs:label "isomeric SMILES descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "an isomeric SMILES descriptor is a SMILES descriptor that written with isotopic and chiral specifications."@en ; skos:prefLabel "IsomericSMILESDescriptor"@en . a owl:Class ; rdfs:label "preferred name"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A preferred name is a molecular entity name which is preferred, or recommended, for usage in textual annotations referring to that molecular entity."@en ; skos:prefLabel "PreferredName"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_33250 ], ; skos:definition "+/- stereochemical descriptor"@en ; skos:prefLabel "PlusMinusStereochemicalDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "DL stereochemical descriptor"@en ; skos:prefLabel "DLStereochemicalDescriptor"@en . a owl:Class ; rdfs:label "QSAR descriptor"@en ; ns3:hasAlternativeId "BODO:Descriptor"^^xsd:string ; rdfs:comment "NOTE: QSAR descriptors are often just called 'chemical descriptor' or 'molecular descriptor' in the cheminformatics community."@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A Quantitative Structure Activity Relationship (QSAR) descriptor is a chemical descriptor which gives a numeric, quantitative value which is believed to be associated with some aspect of the chemical or biological activity of the chemical entity."@en ; skos:prefLabel "QSARDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "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 ; skos:prefLabel "CisMinustransStereochemicalDescriptor"@en . a owl:Class ; rdfs:label "InChI descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "An InChI descriptor is a structure descriptor which conforms to the InChI format specification."@en ; skos:prefLabel "InChIDescriptor"@en . a owl:Class ; rdfs:label "Petitjean Shape Index"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "petitjeanShapeIndex"@en ; skos:definition "A measure of the anisotropy in a molecule"@en ; skos:prefLabel "PetitjeanShapeIndex"@en . a owl:Class ; ns2:IAO_0000115 "A descriptor characterizing the ratio of the length to the breadth of a given entity."^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Ratio of length to breadth descriptor"@en ; skos:prefLabel "RatioOfLengthToBreadthDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Equilibrium constant"@en ; skos:prefLabel "EquilibriumConstant"@en . a owl:Class ; rdfs:label "pKa"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "pKa"@en ; skos:definition "the logarithmic measure of the acid dissociation constant (Ka)"@en ; skos:prefLabel "PKa"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Stereocenter count"@en ; skos:prefLabel "StereocenterCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; owl:disjointWith ; skos:definition "Atom stereocenter count"@en ; skos:prefLabel "AtomStereocenterCount"@en . a owl:Class ; rdfs:label "monoisotopic mass descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "The mass of a molecule calculated using the mass of the most abundant isotope of each element. E.g., Carbon has a monoisotopic mass of 12.000 g/mol."@en ; skos:prefLabel "MonoisotopicMassDescriptor"@en . a owl:Class ; rdfs:label "complexity descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A complexity descriptor denotes the how complicated a structure is, seen from both the point of view of the elements contained and its structural features ."@en ; skos:prefLabel "ComplexityDescriptor"@en . a owl:Class ; rdfs:label "charge density descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "A charge density descriptor is a chemical entity descriptor which indicates the distribution of the electric charge over the volume of the chemical entity."@en ; skos:prefLabel "ChargeDensityDescriptor"@en . a owl:Class ; rdfs:label "bond count"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ], [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "A descriptor that specifies the integer count of bonds in a given molecular entity."@en ; skos:prefLabel "BondCount"@en . a owl:Class ; rdfs:label "volume descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "A volume descriptor is a descriptor which describes a measure or calculation of the volume of a chemical entity."@en ; skos:prefLabel "VolumeDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "PubChem Identifier"@en ; skos:prefLabel "PubChemIdentifier"@en . a owl:Class ; ns2:IAO_0000115 "octanol-water distribution coefficient calculated at a given pH. "^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "LogD descriptor"@en ; skos:prefLabel "LogDDescriptor"@en . a owl:Class ; rdfs:label "organic carbon adsorption descriptor"@en ; ns2:IAO_0000117 "Colin Batchelor"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition """A descriptor of the ratio of the amount of a given chemical substance adsorbed per unit weight of organic carbon in soil or sediment to the concentration of the chemical substance in solution at equilibrium. """@en ; skos:prefLabel "OrganicCarbonAdsorptionDescriptor"@en . a owl:Class ; rdfs:label "bioconcentration factor descriptor"@en ; ns2:IAO_0000117 "Colin Batchelor"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition "A descriptor of the ratio of the concentration of a chemical substance in an organism immersed in water to that in the surrounding water at equilibrium."@en ; skos:prefLabel "BioconcentrationFactorDescriptor"@en . skos:scopeNote a owl:AnnotationProperty ; rdfs:isDefinedBy , ; rdfs:subPropertyOf skos:note ; skos:altLabel "scope note"@en ; skos:definition "A note that helps to clarify the meaning and/or the use of a concept."@en ; skos:prefLabel "scopeNote"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Any substance engineered or created by humans, often to mimic or improve upon natural materials."@en ; skos:prefLabel "ArtificialMaterial"@en ; skos:scopeNote "Artificial materials are typically engineered through chemical synthesis from natural raw materials like oil or coal, resulting in polymers such as plastics, nylon, or polyester, designed for specific, enhanced properties like strength, durability, or moldability not found in nature."@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:seeAlso "https://en.wikipedia.org/wiki/Chemical_compound"@en ; rdfs:subClassOf ; skos:definition "A chemical substance composed of many identical molecules (or molecular entities) composed of atoms from more than one element held together by chemical bonds."@en ; skos:prefLabel "ChemicalCompound"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:prefLabel "MaterialByClassicalMaterialsScience"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:prefLabel "MaterialByCompactness"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:prefLabel "MaterialByOrigin"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:prefLabel "MaterialByStructure"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; owl:seeAlso ; skos:definition "Material with any external dimension in the nanoscale or having internal structure or surface structure in the nanoscale, i.e. in the range of 1-100 nm."@en ; skos:prefLabel "NanoMaterial"@en ; skos:scopeNote "The above definition comes from ISO 80004-1:2023."@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:PerceptionModel ; skos:definition "An AI model that understands and generates human language."@en ; skos:example "Chatbots"@en ; skos:prefLabel "NaturalLanguageProcessingModel"@en . a owl:Class ; rdfs:isDefinedBy , "CEN Workshop Agreement, CWA 17284 Materials modelling - terminology, classification and metadata"@en ; rdfs:subClassOf ; skos:definition "A mathematical model based on a fundamental physics theory which defines the relations between physics quantities of an entity."@en ; skos:prefLabel "PhysicsBasedModel"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A continuum characterized by structural rigidity and resistance to changes of shape or volume, that retains its shape and density when not confined."@en ; skos:prefLabel "Solid"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "An atom that does not share electrons with other atoms."@en ; skos:prefLabel "StandaloneAtom"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; owl:seeAlso ; skos:definition "A superclass made as the disjoint union of all the form under which matter can exist."@en ; skos:prefLabel "StateOfMatter"@en ; skos:scopeNote "In physics, a state of matter is one of the distinct forms in which matter can exist. Four states of matter are observable in everyday life: solid, liquid, gas, and plasma."@en . ssbd:ArtificialNeuralNetwork a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "NeuralNetwork"@en ; skos:definition "AI model inspired by the human brain, featuring interconnected layers of artificial neurons that process data to recognize complex patterns, make predictions, and drive machine learning, especially in tasks like computer vision and natural language processing."@en, "Neural networks learn by adjusting connection weights via training, with deep networks employing multiple layers for high-level abstraction."@en ; skos:prefLabel "ArtificialNeuralNetwork"@en . ssbd:Computation a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf ssbd:Process ; skos:definition "A process that deals with quantitative symbols (i.e. symbols associated with a quantitative oriented language)."@en, "Copmutation"@en ; skos:prefLabel "Computation"@en . ssbd:Datum a owl:Class ; vann:usageNote "Datum is the building block of datasets."@en ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf ssbd:Data ; skos:definition "A self-consistent encoded data entity."@en ; skos:prefLabel "Datum"@en . ssbd:Description a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf ssbd:Sign ; skos:definition "A collection of properties that depicts an object."@en ; skos:prefLabel "Description"@en ; skos:scopeNote "A description is not atomic in the sense that it is made of more than one property."@en . ssbd:EnergyConsumptionAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:EnvironmentalSustainabilityAssessment ; skos:altLabel "Energy Consumption Assessment"@en ; skos:definition "Assessing the energy consumption during the life cycle of chemicals and materials."@en ; skos:prefLabel "EnergyConsumptionAssessment"@en . ssbd:ExternalitiesAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:EconomicSustainabilityAssessment ; skos:altLabel "Externalities Assessment"@en ; skos:definition "Externalities assessment is the process of identifying, quantifying, and valuing the indirect costs or benefits of economic activities imposed on third parties€”such as environmental damage, pollution, health impacts, cultural heritage loss, loss of traditional livelihoods€”that are not reflected in market prices"@en ; skos:prefLabel "ExternalitiesAssessment"@en . ssbd:HazardAssessmentHumanHealth a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SafetyAssessment ; skos:altLabel "Hazard Assessment Human Health"@en ; skos:definition "Hazard Assessment is determination of factors controlling the likely effects of a hazard, such as the dose-effect and dose-response relationships, variations in target susceptibility, bioaccumulation potential, persistence, and mechanism of toxicity."@en ; skos:prefLabel "HazardAssessmentHumanHealth"@en . ssbd:IntrinsicChemicalHazardAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SafetyAssessment ; skos:altLabel "Intrinsic Chemical Hazard Assessment"@en ; skos:definition "Intrinsic Chemical Hazard Assessment is the systematic process of identifying and characterising the inherent harmful properties of a chemical substance, independent of exposure scenarios. This assessment focuses on the substance's capacity to cause adverse effects on human health or the environment under any circumstances."@en ; skos:prefLabel "IntrinsicChemicalHazardAssessment"@en . ssbd:NanoFiber a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:NanoObject ; owl:seeAlso , , ; skos:definition "A material with two dimensions in the range of 1-100 nm."@en ; skos:prefLabel "NanoFiber"@en ; skos:scopeNote "Nanofibers are often considered to be 1-dimensional nanomaterials."@en . ssbd:PerceptionModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "KnowledgeBasedInferenceEngine"@en ; skos:definition "AI model that interact with the external world and process sensory information."@en ; skos:prefLabel "PerceptionModel"@en . ssbd:RegressionModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SupervisedLearningModel ; skos:definition "A supervised learning model used to predict continuous, numerical output values based on labeled training data."@en ; skos:prefLabel "RegressionModel"@en . ssbd:SocialSustainabilityAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ssbd:assesses ; owl:someValuesFrom ssbd:SocialSustainabilityDimension ], ssbd:SustainabilityAssessment ; skos:altLabel "Social Sustainability Assessment"@en ; skos:definition "Assessment of social sustainability aspects of chemicals and materials during production, transport, use, and disposal."@en ; skos:prefLabel "SocialSustainabilityAssessment"@en ; skos:scopeNote "The superclass of all SSbD Assessments within the social sustainability dimension."@en . ssbd:WorkerSocialResponsibilityAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SocialSustainabilityAssessment ; skos:altLabel "Worker Social Responsibility"@en ; skos:definition "Assessing whether workers are given fair renumeration, have decent working hours or as per regulations, are allowed freedom of association and form collective bargaining , etc."@en ; skos:prefLabel "SocialSustainabilityAssessment"@en . ssbd:attributed a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:domain prov:Agent ; rdfs:isDefinedBy ssbd: ; rdfs:range prov:Entity ; rdfs:subPropertyOf ssbd:causedBy ; owl:inverseOf ssbd:wasAttributedTo ; skos:definition "Relates an agent to an entity via an activity that both the agent and entity participates to."@en ; skos:prefLabel "attributed"@en ; skos:scopeNote "The activity is through overlapped by the agent and overcrossed by the entity."@en, "There may or may not be a causal interaction between the agent and entity."@en . ssbd:implementsModel a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:domain ssbd:Software ; rdfs:isDefinedBy ssbd: ; rdfs:range ssbd:Model ; rdfs:subPropertyOf ssbd:standsFor ; skos:definition "Relates a software to the model it implements."@en ; skos:prefLabel "implementsModel"@en ; skos:scopeNote "Semiotically a software can be seen as an executable sign that stands for the model it implements."@en . ssbd:isAfter a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:isDefinedBy ssbd: ; rdfs:subPropertyOf ssbd:causedBy ; skos:definition "A one-directional relation between an entity that affects the subject."@en ; skos:prefLabel "isAfter"@en . ssbd:processedFrom a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:isDefinedBy ssbd: ; rdfs:subPropertyOf ssbd:isAfter ; skos:definition "Indirect relation that relates the output of an activity to its input."@en ; skos:prefLabel "processedFrom"@en . ns2:CHEBI_36357 a owl:Class ; ns3:hasAlternativeId "CHEBI:36357"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ns2:CHEBI_23367, ; skos:definition "Any molecular entity consisting of more than one atom."@en, "Polyatomic entity"@en ; skos:prefLabel "PolyatomicEntity"@en . a owl:Class ; rdfs:label "molecular formula"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "A molecular formula is a structure descriptor which identifies each constituent element by its chemical symbol and indicates the number of atoms of each element found in each discrete molecule of that compound."@en ; skos:prefLabel "MolecularFormula"@en . a owl:Class ; rdfs:label "dimensional extent descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A dimensional extent descriptor is a physical property descriptor which describes some measurable length, area or volume aspect of a chemical entity."@en ; skos:prefLabel "DimensionalExtentDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "Mass descriptor"@en ; skos:prefLabel "MassDescriptor"@en . a owl:Class ; ns2:IAO_0000115 "The mass of a molecule calculated according to some assumption about the isotopic identity of the atoms constituting it."^^xsd:string ; ns2:IAO_0000117 "Person: Colin Batchelor"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_36357 ], ; skos:definition "Molecular mass descriptor"@en ; skos:prefLabel "MolecularMassDescriptor"@en . a owl:Class ; rdfs:label "charge descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "A charge descriptor is a chemical descriptor which indicates the charge of a chemical entity."@en ; skos:prefLabel "ChargeDescriptor"@en . a owl:Class ; rdfs:label "formation energy descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A formation energy descriptor is an energetic descriptor which gives the value for the energy of formation of a chemical entity."@en ; skos:prefLabel "FormationEnergyDescriptor"@en . a owl:Class ; rdfs:label "solvation energy descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A solvation energy descriptor is a chemical descriptor which gives the value for the energy of dissolving a particular chemical entity in a solvent."@en ; skos:prefLabel "SolvationEnergyDescriptor"@en . a owl:Class ; rdfs:label "dissociation energy descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A dissociation energy descriptor is an energetic descriptor which gives a value for the dissociation energy for a chemical entity."@en ; skos:prefLabel "DissociationEnergyDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Bond stereocenter count"@en ; skos:prefLabel "BondStereocenterCount"@en . a owl:Class ; rdfs:label "rotatable bond count"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ], [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:altLabel "RotatableBondsCount"@en ; skos:definition "a bond count that denotes the integer number of rotors in the molecule, generally single bonds torsion around which produces non-identical geometric molecular configurations."@en ; skos:prefLabel "RotatableBondCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Polar surface area descriptor"@en ; skos:prefLabel "PolarSurfaceAreaDescriptor"@en . a owl:Class ; ns2:IAO_0000115 """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 """^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Rule of five violations descriptor"@en ; skos:prefLabel "RuleOfFiveViolationsDescriptor"@en . a owl:Class ; rdfs:label "relative configuration stereochemical descriptor"@en ; dcterms:creator ; dcterms:date "2022-07-11T08:04:08+00:00"^^xsd:dateTime ; dcterms:source "https://doi.org/10.1351/goldbook.R05260"^^xsd:anyURI ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "The configuration of any stereogenic (asymmetric) centre with respect to any other stereogenic centre contained within the same molecular entity. Unlike absolute configuration, relative configuration is reflection-invariant. Relative configuration, distinguishing diastereoisomers, may be denoted by the configurational descriptors R*, R* (or l) and R*, S* (or u) meaning, respectively, that the two centres have identical or opposite configurations. For molecules with more than two asymmetric centres the prefix rel- may be used in front of the name of one enantiomer where R and S have been used. If any centres have known absolute configuration then only R* and S* can be used for the relative configuration."@en ; skos:prefLabel "RelativeConfigurationStereochemicalDescriptor"@en . dcat:Distribution a owl:Class ; vann:usageNote "This represents a general availability of a dataset. It implies no information about the actual access method of the data, i.e., whether by direct download, API, or through a Web page. The use of dcat:downloadURL property indicates directly downloadable distributions."@en ; rdfs:isDefinedBy ; rdfs:subClassOf dcat:Resource ; skos:definition "A specific representation of a dataset. A dataset might be available in multiple serializations that may differ in various ways, including natural language, media-type or format, schematic organization, temporal and spatial resolution, level of detail or profiles (which might specify any or all of the above)."@en ; skos:prefLabel "Distribution"@en . foaf:Document a owl:Class ; rdfs:label "Document"^^xsd:string ; rdfs:comment "A document."^^xsd:string ; rdfs:isDefinedBy , ; rdfs:subClassOf ssbd:Data ; owl:disjointWith foaf:Organization, foaf:Project . a owl:Class ; rdfs:isDefinedBy ; rdfs:seeAlso "https://www.researchgate.net/publication/350296216/figure/fig3/AS:11431281115851476@1675133526198/The-brief-classification-of-AI.png"^^xsd:anyURI ; rdfs:subClassOf ; skos:altLabel "ArtificialIntelligence"@en ; skos:definition "A machine-based system that perceives its environment, pursues goals, adapts to feedback/change and provides information/takes action."@en ; skos:prefLabel "ArtificialIntelligenceModel"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "ChemicalElement"@en ; skos:definition """A standalone atom has direct part one 'nucleus' and one 'electron_cloud'. An O 'atom' within an O₂ 'molecule' is an 'e-bonded_atom'. In this material branch, H atom is a particular case, with respect to higher atomic number atoms, since as soon as it shares its electron it has no nucleus entangled electron cloud. We cannot say that H₂ molecule has direct part two H atoms, but has direct part two H nucleus."""@en ; skos:prefLabel "Atom"@en ; skos:scopeNote "An 'atom' is a 'nucleus' surrounded by an 'electron_cloud', i.e. a quantum system made of one or more bounded electrons."@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:example "A physics-based model based on a physics equation describing the behaviour of atoms."@en ; skos:prefLabel "AtomisticModel"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:Matter ; skos:definition "The union of ChemicalSubstance and MolecularEntity."@en ; skos:prefLabel "ChemicalEntity"@en ; skos:scopeNote """A chemical entity comprises the two different ways to represents matter: as single recognizable particle entity (molecular entity) and as a composition of particle entities (substance). This distinction is not well assessed in actual chemical nomenclature, in which an element name refers to both the pure elemental substance or the atom. In the EMMO we force the adoption of a more strict categorization based on mereotopology. The class Material hosts the subclasses for which a substance can be identified without necessarily considering its nature of molecule/atom or substance (e.g. hydrocarbon is the class of both hydrocarbon molecules or gases)."""@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:seeAlso "https://doi.org/10.1351/goldbook.C01039"@en ; rdfs:subClassOf , ; owl:disjointWith ; skos:definition "Matter of constant composition best characterized by the entities (molecules, formula units, atoms) it is composed of."@en ; skos:prefLabel "ChemicalSubstance"@en ; skos:scopeNote "A chemical substance is always composed of more than one molecular entity. It lays in the continuum or mesoscopic domain."@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Solid or liquid matter."@en ; skos:prefLabel "CondensedMatter"@en ; skos:scopeNote "The subject of condensed matter physics that deals with the macroscopic and microscopic physical properties of matter, especially the solid and liquid phases which arise from electromagnetic forces between atoms. More generally, the subject deals with \"condensed\" phases of matter: systems of many constituents with strong interactions between them."@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; owl:disjointWith ; skos:definition """A state that is a collection of sufficiently large number of other parts such that: - it is the bearer of qualities that can exists only by the fact that it is a sum of parts - the smallest partition dV of the state volume in which we are interested in, contains enough parts to be statistically consistent: n [#/m3] x dV [m3] >> 1"""@en ; skos:prefLabel "ContinuumSubstance"@en ; skos:scopeNote "A continuum is made of a sufficient number of parts that it continues to exists as continuum individual even after the loss of one of them i.e. a continuum is a redundant."@en, """A continuum is not necessarily small (i.e. composed by the minimum amount of sates to fulfill the definition). A single continuum individual can be the whole fluid in a pipe."""@en, "A continuum is the bearer of properties that are generated by the interactions of parts such as viscosity and thermal or electrical conductivity."@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A continuum that has no fixed shape and yields easily to external pressure."@en ; skos:example "Gas, liquid, plasma,"@en ; skos:prefLabel "Fluid"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "An atom-based state defined by an exact number of e-bonded atomic species and an electron cloud made of the shared electrons."@en ; skos:example "H₂0, C₆H₁₂O₆, CH₄"@en ; skos:prefLabel "Molecule"@en ; skos:scopeNote """An entity is called essential if removing one direct part will lead to a change in entity class. An entity is called redundant if removing one direct part will not lead to a change in entity class."""@en, """This definition states that this object is a non-periodic set of atoms or a set with a finite periodicity. Removing an atom from the state will result in another type of atom_based state. e.g. you cannot remove H from H₂0 without changing the molecule type (essential). However, you can remove a C from a nanotube (redundant). C60 fullerene is a molecule, since it has a finite periodicity and is made of a well defined number of atoms (essential). A C nanotube is not a molecule, since it has an infinite periodicity (redundant)."""@en . ssbd:Assessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ssbd:assesses ; owl:someValuesFrom ssbd:Indicator ], ssbd:Process ; skos:definition "The process of evaluating the quality, performance, impact or other properties of a substance, product, or process."@en ; skos:prefLabel "Assessment"@en . ssbd:DomainOfApplicabilityStatus a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf ssbd:Property ; skos:definition "A result of a model or software indicating whether an input is within the applicability domain of the model or software. Applicability domain refers to the range of conditions and limitations within which a model can be reliably applied. It is a critical factor in determining the accuracy and validity of a model, as it defines the scope of its predictions and identifies potential sources of uncertainty. The process of defining the applicability domain involves assessing the model's performance under different conditions and establishing the boundaries of its predictive capabilities."@en ; skos:prefLabel "DomainOfApplicabilityStatus"@en ; skos:scopeNote "It should take one of the following values: ssbd:undefined; ssbd:outOfDomain; ssbd:inDomain."@en . ssbd:FunctionalityAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ssbd:assesses ; owl:someValuesFrom ssbd:FunctionalityDimension ], ssbd:SpecifiedAssessment ; skos:altLabel "Functionality Assessment"@en ; skos:definition "Assessment of functionality of chemicals and materials."@en, "The superclass of all SSbD Assessments within the dimenstion functionality."@en ; skos:prefLabel "FunctionalityAssessment"@en ; skos:scopeNote "The superclass of all SSbD Assessments within the functionality dimension."@en . ssbd:Indicator a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:Property ; skos:altLabel "Descriptor"@en, "EndPoint"@en ; skos:definition "A property that provides information about the state of a system. It simplifies complex realities into measurable values that can guide decisions."@en ; skos:example "For a computation is an indicator a specific property/datum that is provided in the output."@en ; skos:prefLabel "Indicator"@en ; skos:scopeNote """A precisely defined variable intended to reflect an outcome of interest that is statistically analyzed to address a particular research question. A precise definition of an endpoint typically specifies the type of assessments made, the timing of those assessments, the assessment tools used, and possibly other details, as applicable, such as how multiple assessments within an individual are to be combined. -- National Library of Medicine, https://www.ncbi.nlm.nih.gov/books/NBK338448/ """@en . ssbd:Matter a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf prov:Entity ; skos:definition "An entity that possess mass and occupies volume."@en ; skos:prefLabel "Matter"@en ; skos:scopeNote "From the definition it follows that matter is an object with fermionic parts."@en, """The interpretation of the term "matter" is not univocal. Several concepts are labelled with this term, depending on the field of science. The concept mass is sometimes related to the term "matter", even if the former refers to a physical quantity (precisely defined by modern physics) while the latter is a type that qualifies a physical entity. It is possible to identify more than one concept that can be reasonably labelled with the term "matter". For example, it is possible to label as matter only the entities that are made up of atoms. Or more generally, we can be more fine-grained and call "matter" the entities that are made up of protons, neutrons or electrons, so that we can call matter also a neutron radiation or a cathode ray. A more fundamental approach taken here, considers matter as entities that are made of quarks and leptons, without excluding particles like the W and Z bosons that possess some mass, but are not fermions. This definition also include antimatter."""@en . ssbd:MechanicalPropertiesAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:FunctionalityAssessment ; skos:altLabel "Mechanical Properties Assessment"@en ; skos:definition "Assessment of mechanical properties of chemicals and materials."@en, "Assessment of mechanical properties of materials."@en ; skos:prefLabel "MechanicalPropertiesAssessment"@en . ssbd:NanoObject a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; owl:seeAlso ; skos:definition "Material with any external dimension in the nanoscale, i.e. in the range of 1-100 nm."@en ; skos:prefLabel "NanoObject"@en . ssbd:NumericalData a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf ssbd:SymbolicData ; skos:definition "A symbolic data representing a numerical value."@en ; skos:prefLabel "NumericalData"@en . ssbd:Object a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf prov:Entity ; skos:altLabel "Continuant"@en, "Endurant"@en ; skos:definition "An entity that has a temporal extension."@en ; skos:prefLabel "Object"@en ; skos:scopeNote "Object individals will typically also be an individual of 'Matter'. However, when categorising something as an 'Object', the focus is on its existence (throughout one of more processes), while 'Matter' focuses on that it pocess mass and takes up volume and how it can further be categorised as "@en, "Object is the class of all individuals who's temporal parts are of the same type as the whole."@en . ssbd:ReinforcedLearningModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "ReinforcementLearning"@en ; skos:definition "A machine learning model where an intelligent \"agent\" learns to make optimal, sequential decisions by interacting with an environment, using trial-and-error to maximize cumulative rewards."@en ; skos:prefLabel "ReinforcedLearningModel"@en . ssbd:SemiSupervicedLearningModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A machine learning paradigm that trains models using a small amount of labeled data combined with a large volume of unlabeled data."@en ; skos:prefLabel "SemiSupervicedLearningModel"@en . ssbd:SustainabilityAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ssbd:assesses ; owl:someValuesFrom ssbd:SustainabilityDimension ], ssbd:SpecifiedAssessment ; skos:altLabel "Sustainability Assessment"@en ; skos:definition "Assessments that include some aspect of sustainability within SSbD."@en ; skos:prefLabel "SustainabilityAssessment"@en ; skos:scopeNote "The superclass of all SSbD Assessments within sustainability dimension."@en . ssbd:hasDescription a owl:ObjectProperty ; rdfs:isDefinedBy ; rdfs:range ssbd:Description ; rdfs:subPropertyOf ssbd:isRepresentedBy ; skos:definition "Connects a thing to a description (i.e. collection of properties) of the thing."@en ; skos:prefLabel "hasDescription"@en . ssbd:overlaps a owl:ObjectProperty, owl:ReflexiveProperty, owl:SymmetricProperty ; rdfs:isDefinedBy ssbd: ; rdfs:subPropertyOf ssbd:parthood ; owl:propertyDisjointWith ssbd:nonOverlaps ; skos:definition "The relation between two individuals representing entities that share at least one of their parts."@en ; skos:prefLabel "overlaps"@en . ssbd:parthood a owl:ObjectProperty ; rdfs:isDefinedBy ssbd: ; skos:definition "The root of SSbD parthood relations."@en ; skos:prefLabel "parthood"@en ; skos:scopeNote "The SSbD parthood relations adhere to Atomistic General Extensional Mereology (AGEM)."@en . ssbd:participatesTo a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:domain prov:Entity ; rdfs:isDefinedBy ; rdfs:range prov:Activity ; rdfs:subPropertyOf ssbd:isOvercrossedBy ; skos:definition "Relation an entity to an activity that it interacts with."@en ; skos:prefLabel "participatesTo"@en ; skos:scopeNote "The entity through overlaps the activity."@en . ssbd:semiotical a owl:ObjectProperty ; rdfs:isDefinedBy ; skos:definition "The base of all semiotic relations."@en ; skos:prefLabel "semiotical"@en ; skos:scopeNote "Semiotic relations can be seen as shortcuts that replaces a series of complex causal relations with a single relation."@en, "Semiotic relations take part in a triadic semiotic meaning-making process, where an 'interpreter' connects a 'sign' (e.g. a property) to an entity (called 'referent')."@en, "The semiotic relations in the SSbD Core Ontology are inspirred by EMMO, which in turn is based on the semiotic theory by Charles Sanders Peirce (1839-1914)."@en . ssbd:used a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:domain prov:Activity ; rdfs:isDefinedBy ssbd: ; rdfs:range prov:Entity ; rdfs:subPropertyOf prov:used, ssbd:hasInput ; skos:definition "Relates an activity to an entity that it used."@en ; skos:example "For example, :baking :used :spoon, :egg, :oven ."^^xsd:string ; skos:prefLabel "used"@en ; skos:scopeNote "The activity A proper overlaps the entity E, where the non-overlapping part of E causes A."@en . ssbd:wasGeneratedBy a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:domain prov:Entity ; rdfs:isDefinedBy ssbd: ; rdfs:range prov:Activity ; rdfs:subPropertyOf [ owl:inverseOf ssbd:hasOutput ], prov:wasGeneratedBy, ssbd:isOvercrossedBy ; skos:definition "Relates an entity to the activity it was generated from."@en ; skos:prefLabel "wasGeneratedBy"@en ; skos:scopeNote "The activity A proper overlaps the entity E, where the non-overlapping part of E is caused by A."@en . a owl:Class ; rdfs:label "energetic descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "An energetic descriptor is a chemical descriptor which captures information about some aspect of the energetic behaviour of a chemical entity."@en ; skos:prefLabel "EnergeticDescriptor"@en . a owl:Class ; rdfs:label "SMILES descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "A SMILES descriptor is a structure descriptor that denotes a molecular structure as a graph."@en ; skos:prefLabel "SMILESDescriptor"@en . a owl:Class ; rdfs:label "identifying descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "An identifying descriptor is a chemical descriptor which provides an identifier for the chemical entity it is about, which in most cases should aim to be unique and easy to use as an unambiguous reference for the chemical entity."@en ; skos:prefLabel "IdentifyingDescriptor"@en . a owl:Class ; rdfs:label "hydrogen bond donor count"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], [ a owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ], ; skos:definition "A descriptor that reflects the integer number of hydrogen bond donors in a given molecular entity, as determined by a given method. In highly simplified terms, this is usually the count of all negatively or partially negatively charged heteroatoms (e.g. alcohol oxygen) that have covalently attached to them partially positively charged hydrogen atoms that are capable of participating in a hydrogen bond."@en ; skos:prefLabel "HydrogenBondDonorCount"@en . a owl:Class ; rdfs:label "hydrogen bond acceptor count"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ], [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "A descriptor that reflects the integer number of hydrogen bond acceptors in a given molecular entity, as determined by a given method. In highly simplified terms, this is usually the count of all negatively or partially negatively charged heteroatoms (e.g. alcohol oxygen) capable of accepting a hydrogen bond."@en ; skos:prefLabel "HydrogenBondAcceptorCount"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Categorisation of matter by its type."@en ; skos:prefLabel "MaterialByType"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A solvable set of one Physics Equation and one or more Materials Relations."@en ; skos:prefLabel "MaterialsModel"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:Matter ; skos:definition "A matter entity characterised by the fact that it possesses some homogeneous properties or identification criteria."@en ; skos:example "A litre of water."@en, "A pen can be classified as a substance (although it has parts with different properties) since it can be identified as being solid."@en ; skos:prefLabel "Substance"@en . ssbd:ComputerVision a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:PerceptionModel ; skos:altLabel "MachineVision"@en ; skos:definition "AI system that is able to acquire, understand and use digital images to recognize activities, objects, and images."@en ; skos:prefLabel "ComputerVision"@en ; skos:scopeNote ""@en . ssbd:DimensionalityReduction a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "AI model that transforms high-dimensional datasets into lower-dimensional representations while preserving essential information, mitigating the \"curse of dimensionality."@en ; skos:prefLabel "DimensionalityReduction"@en ; skos:scopeNote ""@en . ssbd:EnvironmentalRiskAssessment a owl:Class ; dcterms:source "https://doi.org/10.1039/9781782623724"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SafetyAssessment ; skos:altLabel "Environmental Risk Assessment"@en ; skos:definition "Estimate of the probability that harm will result from a defined exposure to a substance in an environmental medium."@en ; skos:prefLabel "EnvironmentalRiskAssessment"@en ; skos:scopeNote "Environmental Risk Assessment (ERA) focuses on the risks that chemicals pose to ecological organisms, including plants and forests."@en . ssbd:Model a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf ssbd:Sign ; skos:definition "A useful simplified description of a selected part of the world."@en ; skos:example """Newton's law of motion is a model for how a body will move when subjected to forces. A mouse can be seen as a model for a human (e.g. in medicine). An architectural floor plan is a model of a house. """@en ; skos:prefLabel "Model"@en ; skos:scopeNote "A model is a sign that resembles or imitates an object, in shape, function or by sharing a similar logical structure."@en . ssbd:NaturalLanguageUnderstanding a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A subfield natural language processing (NLP) that enables machines to comprehend the intent, sentiment, and context behind human language."@en ; skos:prefLabel "NaturalLanguageUnderstanding"@en . ssbd:PredictionLearningModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SupervisedLearningModel ; skos:altLabel "PredictiveModelling"@en ; skos:definition "A branch of supervised learning that uses historical data, statistical algorithms, and data mining techniques to identify patterns and forecast future outcomes."@en ; skos:prefLabel "PredictionLearningModel"@en . ssbd:SpecifiedAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:Assessment ; skos:definition "An assessment that is focused on a specific aspect or dimension of safety and sustainability, such as functionality, safety, or environmental impact."@en ; skos:prefLabel "SpecifiedAssessment"@en . ssbd:SupervisedLearningModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A machine learning paradigm where models are trained using labeled data (input data paired with the correct output) to learn mapping functions that predict outcomes for new, unseen data."@en ; skos:prefLabel "SupervisedLearningModel"@en . ssbd:TierLevel a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf prov:Entity ; skos:definition "Represent a tiered, iterative framework for evaluating chemical and material safety from early innovation to production."@en ; skos:prefLabel "TierLevel"@en ; skos:scopeNote "This approach typically involves a three-tier system-ranging from qualitative, early-stage, in silico, and in vitro screening to, finally, advanced, quantitative, in vivo testing."@en . ssbd:causedBy a owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:isDefinedBy ; rdfs:subPropertyOf prov:wasInfluencedBy, ssbd:causal ; skos:definition "A relation between an entity that causally affects the subject."@en ; skos:example "John yesterday is the cause of John today, is an example of temporal-like causality. The desk supporting my laptop is a space-like causality."@en ; skos:prefLabel "causedBy"@en . ssbd:wasAssociatedWith a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:domain prov:Activity ; rdfs:isDefinedBy ssbd: ; rdfs:range prov:Agent ; rdfs:subPropertyOf prov:wasAssociatedWith, ssbd:isOvercrossedBy ; skos:definition "Relates an activity to an agent that had some (unspecified) responsibility for the occurence of this activity."@en ; skos:prefLabel "wasAssociatedWith"@en ; skos:scopeNote "The activity is through overlapped by the agent."@en . ssbd:wasAttributedTo a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:domain prov:Entity ; rdfs:isDefinedBy ; rdfs:range prov:Agent ; rdfs:subPropertyOf prov:wasAttributedTo, ssbd:causedBy ; owl:inverseOf ssbd:attributed ; skos:definition "Relates an entity to an agent via an activity that both the entity and agent participates to."@en ; skos:prefLabel "wasAttributedTo"@en ; skos:scopeNote "The activity is through overlapped by the agent and overcrossed by the entity."@en . a owl:Class ; rdfs:label "average molecular weight descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "The mass of a molecule calculated using the average mass of each element weighted for its natural isotopic abundance. E.g., Carbon has two natural isotopes 12 and 13 with relative abundances of 98.9% and 1.1% to yield an average mass of 12.011 g/mol"@en ; skos:prefLabel "AverageMolecularWeightDescriptor"@en . a owl:Class ; rdfs:label "logP descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ; skos:definition "The logarithm of octanol-water partition coefficient, which is the ratio of the molecules dissolved in octanol to those dissolved in pure un-ionized water upon mixture equilibration. This can be measured or predicted. The value is dimensionless. May depend on molecular conformation when computed."@en ; skos:prefLabel "LogPDescriptor"@en . a owl:Class ; rdfs:label "atom count"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], [ a owl:Restriction ; owl:onProperty ; owl:someValuesFrom xsd:int ], ; skos:definition "A descriptor that specifies the integer count of atoms in a given molecular entity."@en ; skos:prefLabel "AtomCount"@en . a owl:Class ; rdfs:isDefinedBy , "https://goldbook.iupac.org/terms/view/M03986"@en ; rdfs:subClassOf ; skos:definition "Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity that can undergo a chemical reaction."@en ; skos:example "Hydrogen molecule is an adequate definition of a certain molecular entity for some purposes, whereas for others it is necessary to distinguish the electronic state and/or vibrational state and/or nuclear spin, etc. of the hydrogen molecule."@en, "Methane, may mean a single molecule of CH4 (molecular entity) or a molar amount, specified or not (chemical species), participating in a reaction. The degree of precision necessary to describe a molecular entity depends on the context."@en ; skos:prefLabel "MolecularEntity"@en ; skos:scopeNote """Molecular entity is used as a general term for singular entities, irrespective of their nature, while chemical species stands for sets or ensembles of molecular entities. Note that the name of a compound may refer to the respective molecular entity or to the chemical species,"""@en . ssbd:Classification a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SupervisedLearningModel ; skos:definition "A supervised learning model that trains models using labeled data to categorize new, unseen data into predefined classes."@en ; skos:prefLabel "Classification"@en . ssbd:ExposureAssessmentEnvironment a owl:Class ; dcterms:source "https://doi.org/10.1351/PAC-REC-08-07-09"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SafetyAssessment ; skos:altLabel "Exposure Assessment Environment"@en ; skos:definition "Description of the presence and characteristics of contact between a contaminant and an ecological entity of concern, and a summary of this information in an exposure profile."@en ; skos:prefLabel "ExposureAssessmentEnvironment"@en . ssbd:HumanHealthRiskAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:SafetyAssessment ; skos:altLabel "Human Health Risk Assessment"@en ; skos:definition "Human Health Risk Assessment integrates hazard and exposure information to estimate the likelihood and severity of harm to human health under specific use conditions."@en ; skos:prefLabel "HumanHealthRiskAssessment"@en . ssbd:SymbolicData a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:seeAlso , ; rdfs:subClassOf ssbd:Data ; skos:definition "The class for entities which stands for a specific data format expressed using a symbolic encoding."@en ; skos:prefLabel "SymbolicData"@en . ssbd:hasProperty a owl:ObjectProperty ; rdfs:isDefinedBy ; rdfs:range ssbd:Property ; rdfs:subPropertyOf ssbd:isRepresentedBy ; skos:definition "Connects a thing to one of its properties."@en ; skos:prefLabel "hasProperty"@en . ssbd:isRepresentedBy a owl:ObjectProperty ; rdfs:domain prov:Entity ; rdfs:isDefinedBy ; rdfs:range ssbd:Sign ; rdfs:subPropertyOf ssbd:semiotical ; owl:inverseOf ssbd:standsFor ; skos:definition "Connects an entity to a sign that stands for the entity."@en ; skos:prefLabel "isRepresentedBy"@en . ssbd:standsFor a owl:ObjectProperty ; rdfs:domain ssbd:Sign ; rdfs:isDefinedBy ssbd: ; rdfs:range prov:Entity ; rdfs:subPropertyOf ssbd:semiotical ; owl:inverseOf ssbd:isRepresentedBy ; skos:definition "Connects a sign (e.g. a property) to an entity (a 'referent')."@en ; skos:prefLabel "standsFor"@en . a owl:Class ; rdfs:label "chemical entity"@en ; ns3:hasAlternativeId "CHEBI:24431"^^xsd:string, "obo:24431"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A chemical entity is any molecular entity or chemical substance."@en ; skos:prefLabel "ChemicalEntity"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Charge delocalization descriptor"@en ; skos:prefLabel "ChargeDelocalizationDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "The class of individuals standing for an amount of ordinary matter substance."@en ; skos:prefLabel "Material"@en ; skos:scopeNote "A instance of a material (e.g. nitrogen) can represent any state of matter. The fact that the individual also belongs to other classes (e.g. Gas) would reveal the actual form in which the material is found."@en, "A material may be either a mesoscopic or a continuum substance."@en, "Material usually means some definite kind, quality, or quantity of matter, especially as intended for use."@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf , ssbd:Information ; skos:definition "An analogical model expressed in mathematical language."@en ; skos:prefLabel "MathematicalModel"@en ; skos:scopeNote """A mathematical model can be defined as a description of a system using mathematical concepts and language to facilitate proper explanation of a system or to study the effects of different components and to make predictions on patterns of behaviour. Abramowitz and Stegun, 1968"""@en . ssbd:Process a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf prov:Activity ; skos:altLabel "Occurent"@en, "Perdurant"@en ; skos:definition "An activity with temporal parts."@en ; skos:prefLabel "Process"@en ; skos:scopeNote "The temporal parts of a process are not of the same type as the process itself."@en . ssbd:Property a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:Sign ; skos:definition "An \"atomic\" sign that stands for a characteristic of an object that can be observed or detected in a semiotic process."@en ; skos:prefLabel "Property"@en ; skos:scopeNote "A property is atomic in the sense that is aimed to deliver one and one only aspect of the object."@en . ssbd:isOvercrossedBy a owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:isDefinedBy ; rdfs:subPropertyOf ssbd:overlaps ; owl:propertyDisjointWith ssbd:hasPart ; skos:definition "The relation between an entity that overlaps another without having it as part."@en ; skos:prefLabel "isOvercrossedBy"@en . dcterms:RightsStatement a owl:Class ; rdfs:label "Rights Statement"@en ; dcterms:issued "2008-01-14T00:00:00"^^xsd:dateTime ; rdfs:comment "A statement about the intellectual property rights (IPR) held in or over a resource, a legal document giving official permission to do something with a resource, or a statement about access rights."@en ; rdfs:isDefinedBy , ; rdfs:subClassOf foaf:Document . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Constitutional descriptor"@en ; skos:prefLabel "ConstitutionalDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:seeAlso "Hutter F, Kotthoff L, Vanschoren J (2019) Automated Machine Learning. Springer, New York."^^xsd:string ; rdfs:subClassOf , ssbd:CognitionAndLearningModel ; skos:definition "AI model that learns progressively by discovering implicit patterns and performing an intellectual task without explicit instructions in advance."@en ; skos:prefLabel "MachineLearningModel"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:prefLabel "MaterialByFunction"@en . ssbd:CognitionAndLearningModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:altLabel "Blends artificial intelligence with cognitive science to simulate human thought processes (sensing, reasoning, and learning) rather than just executing predefined rules."@en, "CognitiveAI"@en ; skos:prefLabel "CognitionAndLearningModel"@en . ssbd:EnvironmentalSustainabilityAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ssbd:assesses ; owl:someValuesFrom ssbd:EnvironmentalSustainabilityDimension ], ssbd:SustainabilityAssessment ; skos:altLabel "Environmental Sustainability Assessment"@en ; skos:definition "Assessment of environmental sustainability aspects of chemicals and materials during production, transport, use, and disposal."@en ; skos:prefLabel "EnvironmentalSustainabilityAssessment"@en ; skos:scopeNote "The superclass of all SSbD Assessments within the environmental sustainability dimension."@en . ssbd:Sign a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf prov:Entity ; skos:definition "A sign that stands for an entity."@en ; skos:prefLabel "Sign"@en ; skos:scopeNote "A sign is a part of a triadic semiotic (meaning-making) process, where an 'interpreter' connects a 'sign' to an entity (called 'referent')."@en . ssbd:hasProperPart a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:isDefinedBy ssbd: ; rdfs:subPropertyOf ssbd:hasPart ; owl:propertyDisjointWith ssbd:equalsTo ; skos:definition "The relation between an entity and one of its parts, when both entities are distinct."@en ; skos:prefLabel "hasProperPart"@en . a owl:Class ; rdfs:label "molecular entity name"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "An information entity about a molecular entity which serves to name that molecular entity."@en ; skos:prefLabel "MolecularEntityName"@en . a owl:Class ; rdfs:label "geometric descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A geometric descriptor is a descriptor that concerns information about size, shape, and relative position."@en ; skos:prefLabel "GeometricDescriptor"@en . ssbd:Data a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf prov:Entity ; skos:definition "Contrast from variation of properties that is encoded by an agent and that can be decoded by another agent according to a specific rule."@en ; skos:prefLabel "Data"@en . ssbd:DeepLearningModel a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:ArtificialNeuralNetwork ; skos:definition "Machine learning based on artificial neural networks with multiple layers (often hundreds) that simulate the human brain's structure to learn complex, non-linear patterns from vast datasets."@en ; skos:prefLabel "DeepLearningModel"@en ; skos:scopeNote "Deep learning powers modern AI in image recognition, NLP, and generative models, outperforming traditional algorithms."@en . ssbd:SafetyAssessment a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ssbd:assesses ; owl:someValuesFrom ssbd:SafetyDimension ], ssbd:SpecifiedAssessment ; skos:altLabel "Safety Assessment"@en ; skos:definition "Assessment of safety of chemicals and materials."@en ; skos:prefLabel "SafetyAssessment"@en ; skos:scopeNote "The superclass of all SSbD Assessments within the safety dimension."@en . ssbd:assesses a owl:AsymmetricProperty, owl:IrreflexiveProperty, owl:ObjectProperty ; rdfs:domain ssbd:Assessment ; rdfs:isDefinedBy ssbd: ; rdfs:range ssbd:SSbDDimension ; rdfs:subPropertyOf ssbd:isOvercrossedBy ; skos:definition "Relates an assessment to a SSbD dimension."@en ; skos:prefLabel "assesses"@en . prov:Agent a owl:Class ; rdfs:label "Agent"^^xsd:string ; rdfs:isDefinedBy , ; rdfs:subClassOf foaf:Agent ; prov:category "starting-point"^^xsd:string ; prov:component "agents-responsibility"^^xsd:string ; prov:definition "An agent is something that bears some form of responsibility for a activity taking place, for the existence of an entity, or for another agent's aprovctivity. "@en ; prov:dm "http://www.w3.org/TR/2013/REC-prov-dm-20130430/#term-agent"^^xsd:anyURI ; prov:n "http://www.w3.org/TR/2013/REC-prov-n-20130430/#expression-Agent"^^xsd:anyURI . foaf:Person rdfs:subClassOf ssbd:Object . ssbd:hasPart a owl:ObjectProperty, owl:ReflexiveProperty ; rdfs:isDefinedBy ssbd: ; rdfs:subPropertyOf dcterms:hasPart, ssbd:overlaps ; skos:definition "The primitive relation that express the concept of an entity being part of another one."@en ; skos:prefLabel "hasPart"@en ; skos:scopeNote "OWL2 does not allow non-simple (e.g. transitive) properties to appear in disjoint property axioms. We therefore implement the transitivity of hasPart using SWRL rules instead of asserting it with owl:TransitiveProperty."@en . dcat:Resource a owl:Class ; rdfs:label "Resource"@en ; rdfs:comment "Resource published or curated by a single agent."@en ; rdfs:isDefinedBy ; rdfs:subClassOf prov:Entity ; skos:definition "Resource published or curated by a single agent."@en ; skos:prefLabel "Resource"@en ; skos:scopeNote "The class of all catalogued resources, the Superclass of dcat:Dataset, dcat:DataService, dcat:Catalog and any other member of a dcat:Catalog. This class carries properties common to all catalogued resources, including datasets and data services. The instances of this class SHOULD be included in a catalog. The instances of this class SHOULD be included in a catalog. It is strongly recommended to use a more specific sub-class. When describing a resource which is not a dcat:Dataset or dcat:DataService, it is recommended to create a suitable sub-class of dcat:Resource, or use dcat:Resource with the dcterms:type property to indicate the specific type."@en . a swrl:Variable . a swrl:Variable . a swrl:Variable . ssbd:LifeCycleImpactAssessmentCategory a owl:Class ; dcterms:source "https://www.iso.org/obp/ui/en/#iso:std:iso:14040:ed-2:v1:en"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:EnvironmentalSustainabilityAssessment ; skos:altLabel "Life Cycle Assessment Impact Category"@en ; skos:definition "A LCA impact category is a class representing environmental issues of concern (including resource use) to which life cycle inventory analysis results may be assigned based on some common quality or qualities."@en ; skos:prefLabel "LifeCycleAssessmentImpactCategory"@en . ssbd:SSbDDimension a owl:Class ; dcterms:source "https://www.oecd.org/content/dam/oecd/en/publications/reports/2022/10/sustainability-and-safe-and-sustainable-by-design-working-descriptions-for-the-safer-innovation-approach_1ba68750/a9a80171-en.pdf"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf prov:Entity ; skos:altLabel "Safe and Sustainable by Design Dimension"^^xsd:string ; skos:definition "Safe and sustainable by design (SSbD) can be described as an approach that focuses on providing a function (or service), while avoiding onerous environmental footprints and chemical properties that may be harmful to human health or the environment. In essence, the SSbD approach aims to identifying and minimizing, at an early phase of the innovation process, the impacts concerning safety for humans and the environment and for sustainability, minimizing the environmental footprint, in particular regarding climate change and resource use and, protecting ecosystems and biodiversity, taking a lifecycle perspective. The SSbD approach addresses the safety and sustainability of the material/ chemical/ product and associated processes along the whole life cycle, including all the steps of the research and development (R&D) phase, production, use, recycling, and disposal."@en ; skos:prefLabel "SSbDDimension"@en ; skos:scopeNote "The superclass of all dimensions relevant for SSbD assessments."^^xsd:string . ssbd:Software a owl:Class ; rdfs:isDefinedBy ssbd: ; rdfs:subClassOf ssbd:Data ; skos:definition "All or part of the programs, procedures, rules, and associated documentation of an information processing system."@en ; skos:prefLabel "Software"@en . a owl:Class ; rdfs:label "structural descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A structural descriptor is a chemical descriptor which is about some aspect of the molecular structure (composition) of a chemical entity."@en ; skos:prefLabel "StructuralDescriptor"@en . prov:Activity a owl:Class ; rdfs:label "Activity"^^xsd:string ; rdfs:isDefinedBy , ssbd: ; owl:disjointWith prov:Entity ; prov:category "starting-point"^^xsd:string ; prov:component "entities-activities"^^xsd:string ; prov:constraints "http://www.w3.org/TR/2013/REC-prov-constraints-20130430/#prov-dm-constraints-fig"^^xsd:anyURI ; prov:definition "An activity is something that occurs over a period of time and acts upon or with entities; it may include consuming, processing, transforming, modifying, relocating, using, or generating entities."^^xsd:string ; prov:dm "http://www.w3.org/TR/2013/REC-prov-dm-20130430/#term-Activity"^^xsd:anyURI ; prov:n "http://www.w3.org/TR/2013/REC-prov-n-20130430/#expression-Activity"^^xsd:anyURI . a owl:DatatypeProperty ; rdfs:label "has value"@en ; rdfs:isDefinedBy ; rdfs:subPropertyOf ssbd:hasDataValue ; skos:prefLabel "hasValue"@en . a owl:Class ; rdfs:label "chemical descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ], ssbd:Indicator ; skos:definition "A chemical descriptor is a data item (quantity or value) about a chemical entity that conforms to a specification for how it is calculated, measured or recorded."@en ; skos:prefLabel "ChemicalDescriptor"@en . ssbd:HazardIdentificationHumanHealth a owl:Class ; dcterms:source "https://www.kemi.se/en/publications/guidance-on-national-chemicals-control-for-other-countries/hazard-and-risk-assessment-of-chemicals---an-introduction"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ssbd:HazardAssessmentHumanHealth ; skos:altLabel "Hazard Identification Human Health"@en ; skos:definition "Hazard identification is the process of determining whether exposure to a substance can cause a specific adverse effect on human health. Adverse effect is defined as change in morphology, physiology, growth, reproduction, development, or lifespan of an organism which results in impairment of functional capacity or impairment of capacity to compensate for additional stress or increased susceptibility to the harmful effects of other environmental influences."@en ; skos:prefLabel "HazardIdentificationHumanHealth"@en . ns2:CHEBI_33250 a owl:Class ; rdfs:label "atom"@en ; ns3:hasAlternativeId "CHEBI:33250"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf , ; skos:definition "A chemical entity constituting the smallest component of an element having the chemical properties of the element."@en ; skos:prefLabel "Atom"@en . a owl:Class ; rdfs:label "count descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A count descriptor is a chemical descriptor which is calculated by counting the number of features of a certain kind which are present in the chemical entity."@en ; skos:prefLabel "CountDescriptor"@en . a owl:Class ; rdfs:label "amino acid count"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "a count of the number of amino acid residues."@en ; skos:prefLabel "AminoAcidCount"@en . a owl:Class ; ns2:IAO_0000115 "An identifying descriptor which is used within a particular database system to identify a chemical system."^^xsd:string ; ns2:IAO_0000117 "Person: Colin Batchelor"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Chemical database identifier"@en ; skos:prefLabel "ChemicalDatabaseIdentifier"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf , ; skos:definition "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 ; skos:prefLabel "ChemicalSubstance"@en . prov:Entity a owl:Class ; rdfs:label "Entity"^^xsd:string ; rdfs:isDefinedBy , ssbd: ; prov:category "starting-point"^^xsd:string ; prov:component "entities-activities"^^xsd:string ; prov:constraints "http://www.w3.org/TR/2013/REC-prov-constraints-20130430/#prov-dm-constraints-fig"^^xsd:anyURI ; prov:definition "An entity is a physical, digital, conceptual, or other kind of thing with some fixed aspects; entities may be real or imaginary. "@en ; prov:dm "http://www.w3.org/TR/2013/REC-prov-dm-20130430/#term-entity"^^xsd:anyURI ; prov:n "http://www.w3.org/TR/2013/REC-prov-n-20130430/#expression-Entity"^^xsd:anyURI . a owl:Class ; rdfs:label "topological descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A topological descriptor is a chemical descriptor which pertains to spatial properties of a geometric object that are preserved under continuous deformations of objects, for example, deformations that involve stretching."@en ; skos:prefLabel "TopologicalDescriptor"@en . a owl:Class ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "Electronic descriptor"@en ; skos:prefLabel "ElectronicDescriptor"@en . a owl:Class ; rdfs:label "surface area descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf [ a owl:Restriction ; owl:onProperty ns2:IAO_0000136 ; owl:someValuesFrom ns2:CHEBI_23367 ], ; skos:definition "A surface area descriptor is a descriptor which describes a measure or calculation of the surface area of a chemical entity."@en ; skos:prefLabel "SurfaceAreaDescriptor"@en . a owl:Class ; rdfs:label "physical descriptor"@en ; rdfs:isDefinedBy ; rdfs:subClassOf ; skos:definition "A physical descriptor is a chemical descriptor which describes some physical property (quality or disposition) of a chemical entity."@en ; skos:prefLabel "PhysicalDescriptor"@en . ns2:CHEBI_23367 a owl:Class ; ns3:hasAlternativeId "CHEBI:23367"^^xsd:string ; rdfs:isDefinedBy ; rdfs:subClassOf , ; skos:definition "Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity."@en, "Molecular entity"@en ; skos:prefLabel "MolecularEntity"@en . ns2:IAO_0000136 a owl:ObjectProperty ; rdfs:label "is about"@en ; ns2:IAO_0000112 "This document is about information artifacts and their representations"@en ; ns2:IAO_0000114 ns2:IAO_0000125 ; ns2:IAO_0000115 "A (currently) primitive relation that relates an information artifact to an entity."@en ; ns2:IAO_0000116 """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 ; ns2:IAO_0000117 "person:Alan Ruttenberg"@en ; ns2:IAO_0000119 "Smith, Ceusters, Ruttenberg, 2000 years of philosophy"@en ; rdfs:isDefinedBy ; rdfs:subPropertyOf ssbd:isPropertyOf ; skos:prefLabel "isAbout"@en . [] a swrl:Imp ; swrl:body [ a swrl:AtomList ; rdf:first [ a swrl:IndividualPropertyAtom ; swrl:argument1 ; swrl:argument2 ; swrl:propertyPredicate ssbd:wasGeneratedBy ] ; rdf:rest [ a swrl:AtomList ; rdf:first [ a swrl:IndividualPropertyAtom ; swrl:argument1 ; swrl:argument2 ; swrl:propertyPredicate ssbd:wasAssociatedWith ] ; rdf:rest () ] ] ; swrl:head [ a swrl:AtomList ; rdf:first [ a swrl:IndividualPropertyAtom ; swrl:argument1 ; swrl:argument2 ; swrl:propertyPredicate ssbd:wasAttributedTo ] ; rdf:rest () ] . [] a swrl:Imp ; swrl:body [ a swrl:AtomList ; rdf:first [ a swrl:IndividualPropertyAtom ; swrl:argument1 ; swrl:argument2 ; swrl:propertyPredicate ssbd:used ] ; rdf:rest [ a swrl:AtomList ; rdf:first [ a swrl:IndividualPropertyAtom ; swrl:argument1 ; swrl:argument2 ; swrl:propertyPredicate ssbd:wasGeneratedBy ] ; rdf:rest () ] ] ; swrl:head [ a swrl:AtomList ; rdf:first [ a swrl:IndividualPropertyAtom ; swrl:argument1 ; swrl:argument2 ; swrl:propertyPredicate ssbd:wasInformedBy ] ; rdf:rest () ] . [] a swrl:Imp ; swrl:body [ a swrl:AtomList ; rdf:first [ a swrl:IndividualPropertyAtom ; swrl:argument1 ; swrl:argument2 ; swrl:propertyPredicate ssbd:wasGeneratedBy ] ; rdf:rest [ a swrl:AtomList ; rdf:first [ a swrl:IndividualPropertyAtom ; swrl:argument1 ; swrl:argument2 ; swrl:propertyPredicate ssbd:used ] ; rdf:rest () ] ] ; swrl:head [ a swrl:AtomList ; rdf:first [ a swrl:IndividualPropertyAtom ; swrl:argument1 ; swrl:argument2 ; swrl:propertyPredicate ssbd:processedFrom ] ; rdf:rest () ] . [] a swrl:Imp ; swrl:body [ a swrl:AtomList ; rdf:first [ a swrl:IndividualPropertyAtom ; swrl:argument1 ; swrl:argument2 ; swrl:propertyPredicate ssbd:wasAssociatedWith ] ; rdf:rest [ a swrl:AtomList ; rdf:first [ a swrl:IndividualPropertyAtom ; swrl:argument1 ; swrl:argument2 ; swrl:propertyPredicate ssbd:used ] ; rdf:rest () ] ] ; swrl:head [ a swrl:AtomList ; rdf:first [ a swrl:IndividualPropertyAtom ; swrl:argument1 ; swrl:argument2 ; swrl:propertyPredicate ssbd:attributed ] ; rdf:rest () ] . [] a swrl:Imp ; swrl:body [ a swrl:AtomList ; rdf:first [ a swrl:IndividualPropertyAtom ; swrl:argument1 ; swrl:argument2 ; swrl:propertyPredicate ssbd:hasPart ] ; rdf:rest [ a swrl:AtomList ; rdf:first [ a swrl:IndividualPropertyAtom ; swrl:argument1 ; swrl:argument2 ; swrl:propertyPredicate ssbd:hasPart ] ; rdf:rest () ] ] ; swrl:head [ a swrl:AtomList ; rdf:first [ a swrl:IndividualPropertyAtom ; swrl:argument1 ; swrl:argument2 ; swrl:propertyPredicate ssbd:hasPart ] ; rdf:rest () ] . [] a owl:Axiom ; rdfs:seeAlso "https://en.wikipedia.org/wiki/Condensed_matter_physics"@en ; owl:annotatedProperty skos:scopeNote ; owl:annotatedSource ; owl:annotatedTarget "The subject of condensed matter physics that deals with the macroscopic and microscopic physical properties of matter, especially the solid and liquid phases which arise from electromagnetic forces between atoms. More generally, the subject deals with \"condensed\" phases of matter: systems of many constituents with strong interactions between them."@en . [] a owl:Axiom ; rdfs:seeAlso "https://en.wikipedia.org/wiki/Phase_(matter)"@en ; owl:annotatedProperty skos:scopeNote ; owl:annotatedSource ; owl:annotatedTarget """In the physical sciences, a phase is a region of space (a thermodynamic system), throughout which all physical properties of a material are essentially uniform. Examples of physical properties include density, index of refraction, magnetization and chemical composition. A simple description is that a phase is a region of material that is chemically uniform, physically distinct, and (often) mechanically separable. In a system consisting of ice and water in a glass jar, the ice cubes are one phase, the water is a second phase, and the humid air is a third phase over the ice and water. The glass of the jar is another separate phase. The term phase is sometimes used as a synonym for state of matter, but there can be several immiscible phases of the same state of matter. Also, the term phase is sometimes used to refer to a set of equilibrium states demarcated in terms of state variables such as pressure and temperature by a phase boundary on a phase diagram. Because phase boundaries relate to changes in the organization of matter, such as a change from liquid to solid or a more subtle change from one crystal structure to another, this latter usage is similar to the use of "phase" as a synonym for state of matter. However, the state of matter and phase diagram usages are not commensurate with the formal definition given above and the intended meaning must be determined in part from the context in which the term is used."""@en . [] a owl:AllDisjointClasses ; owl:members ( ssbd:Bagging ssbd:Boosting ssbd:RandomForest ) .