@prefix : . @prefix owl: . @prefix rdf: . @prefix xml: . @prefix xsd: . @prefix rdfs: . @base . rdf:type owl:Ontology ; "Edgard Marx, Stefan Schmidt-Dichte, Istvan J. Mocsy" ; "The Coconut Ontology contains the data model of Coconut Knowledge Graph. It facilitates the knowledge graph data manipulation and consumption through concepts such as natural products, molecules, and their respective properties."@en ; "Copyright © 2022 ChemNet"@en ; "coco: The data model for Coconut Knowledge Graph"@en ; "coco" ; "http://coconut-kg.aksw.org/ontology#" ; rdfs:comment "The Coconut Ontology contains the data model of Coconut Knowledge Graph. It facilitates the knowledge graph data manipulation and consumption through concepts such as natural products, molecules, and their respective properties."@en ; rdfs:label "coco: The data model for Coconut Knowledge Graph"@en ; owl:versionInfo "SNAPSHOT" . ################################################################# # Annotation properties ################################################################# ### http://purl.org/dc/terms/creator rdf:type owl:AnnotationProperty . ### http://purl.org/dc/terms/description rdf:type owl:AnnotationProperty . ### http://purl.org/dc/terms/rights rdf:type owl:AnnotationProperty . ### http://purl.org/dc/terms/title rdf:type owl:AnnotationProperty . ### http://purl.org/vocab/vann/preferredNamespacePrefix rdf:type owl:AnnotationProperty . ### http://purl.org/vocab/vann/preferredNamespaceUri rdf:type owl:AnnotationProperty . ################################################################# # Datatypes ################################################################# ### http://www.w3.org/2001/XMLSchema#date xsd:date rdf:type rdfs:Datatype . ################################################################# # Object Properties ################################################################# ### http://coconut-kg.aksw.org/ontology#dataOriginatedFrom :dataOriginatedFrom rdf:type owl:ObjectProperty ; rdfs:domain :Compound ; rdfs:range :DataOriginSource ; rdfs:comment "A chemical compounds data has been taken from a origin source."@en ; rdfs:label "data originated from"@en . ### http://coconut-kg.aksw.org/ontology#hasCitation :hasCitation rdf:type owl:ObjectProperty ; rdfs:domain :Compound ; rdfs:range :Citation ; rdfs:comment "A chemical compound was cited in a document identifiyable by a DOI."@en ; rdfs:label "has citation"@en . ### http://coconut-kg.aksw.org/ontology#hasFingerprint :hasFingerprint rdf:type owl:ObjectProperty ; rdfs:domain :Compound ; rdfs:range :Fingerprint ; rdfs:comment "A chemical compound has a specific fingerprints."@en ; rdfs:label "has fingerprint"@en . ### http://coconut-kg.aksw.org/ontology#hasGeolocation :hasGeolocation rdf:type owl:ObjectProperty ; rdfs:domain :Compound ; rdfs:range :Geolocation ; rdfs:comment "A chemical compound can be found at certain geo locations."@en ; rdfs:label "has geo location"@en . ### http://coconut-kg.aksw.org/ontology#hasMolecularFragments :hasMolecularFragments rdf:type owl:ObjectProperty ; rdfs:domain :Compound ; rdfs:range :MolecularFragments ; rdfs:comment "A chemical compound has lists of circular fragments (molecular signatures) and functional fragments(ERTL)."@en ; rdfs:label "has molecular fragments"@en . ### http://coconut-kg.aksw.org/ontology#hasDescriptors :hasDescriptors rdf:type owl:ObjectProperty ; rdfs:domain :Compound ; rdfs:range :Descriptors ; rdfs:comment "A chemical compound has various descriptors."@en ; rdfs:label "has descriptors"@en . ### http://coconut-kg.aksw.org/ontology#isConstitutional :isConstitutional rdf:type owl:ObjectProperty ; rdfs:domain :Descriptors ; rdfs:range :ConstitutionalDescriptors ; rdfs:comment "Collection of constitutional descriptors."@en ; rdfs:label "is constitutional"@en . ### http://coconut-kg.aksw.org/ontology#isElectronic :isElectronic rdf:type owl:ObjectProperty ; rdfs:domain :Descriptors ; rdfs:range :ElectronicDescriptors ; rdfs:comment "Collection of electronic descriptors."@en ; rdfs:label "is Electronic"@en . ### http://coconut-kg.aksw.org/ontology#isGeometrical :isGeometrical rdf:type owl:ObjectProperty ; rdfs:domain :Descriptors ; rdfs:range :GeometricalDescriptors ; rdfs:comment "Collection of geometrical descriptors."@en ; rdfs:label "is geometrical"@en . ### http://coconut-kg.aksw.org/ontology#isTopological :isTopological rdf:type owl:ObjectProperty ; rdfs:domain :Descriptors ; rdfs:range :TopologicalDescriptors ; rdfs:comment "Collection of topological descriptors."@en ; rdfs:label "is topological"@en . ### http://coconut-kg.aksw.org/ontology#isMolecular :isMolecular rdf:type owl:ObjectProperty ; rdfs:domain :Descriptors ; rdfs:range :MolecularDescriptors ; rdfs:comment "Collection of molecular descriptors."@en ; rdfs:label "is molecular"@en . ### http://coconut-kg.aksw.org/ontology#hasMolecularFeatures :hasMolecularFeatures rdf:type owl:ObjectProperty ; rdfs:domain :Compound ; rdfs:range :MolecularFeatures ; rdfs:comment "A chemical compound has molecular features."@en ; rdfs:label "has molecular features"@en . ### http://coconut-kg.aksw.org/ontology#hasMolecularProperties :hasMolecularProperties rdf:type owl:ObjectProperty ; rdfs:domain :Compound ; rdfs:range :MolecularProperties ; rdfs:comment "A chemical compound has molecular properties."@en ; rdfs:label "has molecular properties"@en . ### http://coconut-kg.aksw.org/ontology#hasTaxonomyData :hasTaxonomyData rdf:type owl:ObjectProperty ; rdfs:domain :Compound ; rdfs:range :Taxonomy ; rdfs:comment "A chemical compound has a taxonomy structure."@en ; rdfs:label "has taxonomy data"@en . ### http://coconut-kg.aksw.org/ontology#isIdentifiedBy :isIdentifiedBy rdf:type owl:ObjectProperty ; rdfs:domain :Compound ; rdfs:range :UniqueIdentifiers ; rdfs:comment "A chemical compound is identified by it's unique identifiers."@en ; rdfs:label "is identified by"@en . ################################################################# # Data properties ################################################################# ### http://coconut-kg.aksw.org/ontology#absoluteSmiles :absoluteSmiles rdf:type owl:DatatypeProperty ; rdfs:domain :UniqueIdentifiers ; rdfs:range xsd:string ; rdfs:comment "Absolute smiles of a chemical compound."@en ; rdfs:label "absolute smiles"@en . ### http://coconut-kg.aksw.org/ontology#absoluteSmilesSources :absoluteSmilesSources rdf:type owl:DatatypeProperty ; rdfs:domain :DataOriginSource ; rdfs:range xsd:string ; rdfs:comment "Source databases of the absolute smiles."@en ; rdfs:label "absolute smiles sources"@en . ### http://coconut-kg.aksw.org/ontology#alogp :alogp rdf:type owl:DatatypeProperty ; rdfs:domain :ConstitutionalDescriptors ; rdfs:range xsd:float ; rdfs:comment "Prediction of logP based on the atom-type method called AlogP (Ghose-Crippen LogKow)."@en ; rdfs:label "a logP"@en . ### http://coconut-kg.aksw.org/ontology#alogp2 :alogp2 rdf:type owl:DatatypeProperty ; rdfs:domain :ConstitutionalDescriptors ; rdfs:range xsd:float ; rdfs:comment "Prediction of logP based on the atom-type method called AlogP2 (Ghose-Crippen LogKow)"@en ; rdfs:label "a logP2"@en . ### http://coconut-kg.aksw.org/ontology#amralogp :amralogp rdf:type owl:DatatypeProperty ; rdfs:domain :ConstitutionalDescriptors ; rdfs:range xsd:float ; rdfs:comment "Ghose-Crippen molar refractivity."@en ; rdfs:label "AMR a logP "@en . ### http://coconut-kg.aksw.org/ontology#annotationLevel :annotationLevel rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularProperties ; rdfs:range xsd:int ; rdfs:comment "Annotation level of the natural product (from 1 to 5)."@en ; rdfs:label "annotation level"@en . ### http://coconut-kg.aksw.org/ontology#apol :apol rdf:type owl:DatatypeProperty ; rdfs:domain :ElectronicDescriptors ; rdfs:range xsd:float ; rdfs:comment "Sum of the atomic polarizabilities (including implicit hydrogens)"@en ; rdfs:label "apol"@en . ### http://coconut-kg.aksw.org/ontology#aquisitionDate :aquisitionDate rdf:type owl:DatatypeProperty ; rdfs:domain :DataOriginSource ; rdfs:range xsd:date ; rdfs:comment "The date the chemical compounds data was aquired from the source."@en ; rdfs:label "aquisition date"@en . ### http://coconut-kg.aksw.org/ontology#baseId :baseId rdf:type owl:DatatypeProperty ; rdfs:domain :Compound ; rdfs:range xsd:string ; rdfs:comment "Object Id within the coconut database."@en ; rdfs:label "base Id"@en . ### http://coconut-kg.aksw.org/ontology#bcutDescriptor :bcutDescriptor rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularDescriptors ; rdfs:range xsd:float ; rdfs:comment "BCUT decriptor (Eigenvalue based). Eigenvalue based descriptor noted for its utility in chemical diversity."@en ; rdfs:label "bcut descriptor"@en . ### http://coconut-kg.aksw.org/ontology#bondCount :bondCount rdf:type owl:DatatypeProperty ; rdfs:domain :ConstitutionalDescriptors ; rdfs:range xsd:int ; rdfs:comment "Number of bonds within the compound."@en ; rdfs:label "bond count"@en . ### http://coconut-kg.aksw.org/ontology#bpol :bpol rdf:type owl:DatatypeProperty ; rdfs:domain :ElectronicDescriptors ; rdfs:range xsd:float ; rdfs:comment "Sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens) with polarizabilities taken from http://www.sunysccc.edu/academic/mst/ptable/p-table2.htm This descriptor assuemes 2-centered bonds."@en ; rdfs:label "bpol"@en . ### http://coconut-kg.aksw.org/ontology#cas :cas rdf:type owl:DatatypeProperty ; rdfs:domain :UniqueIdentifiers ; rdfs:range xsd:string ; rdfs:comment "Chemical Abstracts Service registry number."@en ; rdfs:label "cas"@en . ### http://coconut-kg.aksw.org/ontology#circularFingerprint :circularFingerprint rdf:type owl:DatatypeProperty ; rdfs:domain :Fingerprint ; rdfs:range xsd:string ; rdfs:comment "circular fingerprint sequence."@en ; rdfs:label "circular fingerprint"@en . ### http://coconut-kg.aksw.org/ontology#citationDoi :citationDoi rdf:type owl:DatatypeProperty ; rdfs:domain :Citation ; rdfs:range xsd:string ; rdfs:comment "DOI of publications the compound has been mentioned."@en ; rdfs:label "citation DOI."@en . ### http://coconut-kg.aksw.org/ontology#cleanSmiles :cleanSmiles rdf:type owl:DatatypeProperty ; rdfs:domain :UniqueIdentifiers ; rdfs:range xsd:string ; rdfs:comment "Clean Simplified Molecular Input Line Entry Specification."@en ; rdfs:label "clean smiles"@en . ### http://coconut-kg.aksw.org/ontology#containsLinearSugars :containsLinearSugars rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularFeatures ; rdfs:range xsd:boolean ; rdfs:comment "Information if there are any linear sugars present in the chemical compound."@en ; rdfs:label "contains linear sugars"@en . ### http://coconut-kg.aksw.org/ontology#containsRingSugars :containsRingSugars rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularFeatures ; rdfs:range xsd:boolean ; rdfs:comment "Information if there are any ring sugars present in the chemical compound."@en ; rdfs:label "contains ring sugars"@en . ### http://coconut-kg.aksw.org/ontology#containsSugar :containsSugar rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularFeatures ; rdfs:range xsd:boolean ; rdfs:comment "Information if the chemical compound contains sugar."@en ; rdfs:label "contains sugar"@en . ### http://coconut-kg.aksw.org/ontology#deepSmiles :deepSmiles rdf:type owl:DatatypeProperty ; rdfs:domain :UniqueIdentifiers ; rdfs:range xsd:string ; rdfs:comment "Deep Simplified Molecular Input Line Entry Specification."@en ; rdfs:label "deep smiles"@en . ### http://coconut-kg.aksw.org/ontology#eccentricConnectivityIndexDescriptor :eccentricConnectivityIndexDescriptor rdf:type owl:DatatypeProperty ; rdfs:domain :TopologicalDescriptors ; rdfs:range xsd:float ; rdfs:comment "A topological descriptor combining distance and adjacency information."@en ; rdfs:label "eccentric connectivity index descriptor"@en . ### http://coconut-kg.aksw.org/ontology#ertlFunctionalFragments :ertlFunctionalFragments rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularFragments ; rdfs:range xsd:string ; rdfs:comment "List of Ertl Functional Groups."@en ; rdfs:label "ERTL functional fragments"@en . ### http://coconut-kg.aksw.org/ontology#ertlFunctionalFragmentsPseudoSmiles :ertlFunctionalFragmentsPseudoSmiles rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularFragments ; rdfs:range xsd:string ; rdfs:comment "List of Ertl Functional Groups in pseudo SMILES."@en ; rdfs:label "ERTL functional fragments pseudo smiles"@en . ### http://coconut-kg.aksw.org/ontology#extendedFingerprint :extendedFingerprint rdf:type owl:DatatypeProperty ; rdfs:domain :Fingerprint ; rdfs:range xsd:string ; rdfs:comment "extended fingerprint sequence"@en ; rdfs:label "extended fingerprint"@en . ### http://coconut-kg.aksw.org/ontology#fmfDescriptor :fmfDescriptor rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularDescriptors ; rdfs:range xsd:float ; rdfs:comment "FMF descriptor characterizing complexity of a molecule. The descriptor is described in (Yang, Y. et. al.. J. Med. Chem.. 2010. ASAP) and is an approach to characterizing molecular complexity based on the Murcko framework present in the molecule."@en ; rdfs:label "fmf descriptor"@en . ### http://coconut-kg.aksw.org/ontology#foundInDatabases :foundInDatabases rdf:type owl:DatatypeProperty ; rdfs:domain :DataOriginSource ; rdfs:range xsd:int ; rdfs:comment "Nametags of databases where the compound can be found."@en ; rdfs:label "found in databases"@en . ### http://coconut-kg.aksw.org/ontology#fragmentComplexityDescriptor :fragmentComplexityDescriptor rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularDescriptors ; rdfs:range xsd:float ; rdfs:comment "Class that returns the complexity of a system. The complexity is defined as (Nilakantan, R. et. al.. Journal of chemical information and modeling. 2006. 46)."@en ; rdfs:label "fragment complexity descriptor"@en . ### http://coconut-kg.aksw.org/ontology#fragments :fragments rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularFragments ; rdfs:range xsd:string ; rdfs:comment "List of circular fragments (molecular signatures) of the deglycosylated natural product."@en ; rdfs:label "fragments"@en . ### http://coconut-kg.aksw.org/ontology#fragmentsWithSugar :fragmentsWithSugar rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularFragments ; rdfs:range xsd:string ; rdfs:comment "List of circular fragments (molecular signatures) of the whole natural product."@en ; rdfs:label "fragments with sugar"@en . ### http://coconut-kg.aksw.org/ontology#fsp3 :fsp3 rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularDescriptors ; rdfs:range xsd:float ; rdfs:comment "This descriptor is characterizing non-flatness of a molecule."@en ; rdfs:label "fsp3"@en . ### http://coconut-kg.aksw.org/ontology#geoLocation :geoLocation rdf:type owl:DatatypeProperty ; rdfs:domain :Geolocation ; rdfs:range xsd:string ; rdfs:comment "Areas of the world where the chemical compound can be found."@en ; rdfs:label "Geolocation"@en . ### http://coconut-kg.aksw.org/ontology#gravitationalIndexHeavyAtoms :gravitationalIndexHeavyAtoms rdf:type owl:DatatypeProperty ; rdfs:domain :GeometricalDescriptors ; rdfs:range xsd:double ; rdfs:comment "Gravitational index descriptor (heavy atoms only). Theses are calculated from the 3D molecular structure, which is defined with coordinates of all atoms in the molecule."@en ; rdfs:label "gravitational index heavy atoms"@en . ### http://coconut-kg.aksw.org/ontology#hBondAcceptorCount :hBondAcceptorCount rdf:type owl:DatatypeProperty ; rdfs:domain :ElectronicDescriptors ; rdfs:range xsd:int ; rdfs:comment "Acceptor count is the sum of the acceptor atoms. An acceptor atom always has a lone electron pair/lone electron pairs that is capable of establishing a H bond."@en ; rdfs:label "hydrogen bond acceptor count"@en . ### http://coconut-kg.aksw.org/ontology#hBondDonorCount :hBondDonorCount rdf:type owl:DatatypeProperty ; rdfs:domain :ElectronicDescriptors ; rdfs:range xsd:int ; rdfs:comment "Donor count is the sum of the atoms in the molecule which have H donor property."@en ; rdfs:label "hydrogen bond donor count"@en . ### http://coconut-kg.aksw.org/ontology#heavyAtomNumber :heavyAtomNumber rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularProperties ; rdfs:range xsd:int ; rdfs:comment "Number of heavy Atoms."@en ; rdfs:label "heavy atom number"@en . ### http://coconut-kg.aksw.org/ontology#hybridizationRatioDescriptor :hybridizationRatioDescriptor rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularDescriptors ; rdfs:range xsd:float ; rdfs:comment "Hybridization Ratio Descriptor (fraction of sp3 carbons to sp2 carbons)."@en ; rdfs:label "hybridization ratio descriptor"@en . ### http://coconut-kg.aksw.org/ontology#idInSource :idInSource rdf:type owl:DatatypeProperty ; rdfs:domain :DataOriginSource ; rdfs:range xsd:string ; rdfs:comment "Id the compound had in it's source database."@en ; rdfs:label "id in source"@en . ### http://coconut-kg.aksw.org/ontology#kappaShapeIndex1 :kappaShapeIndex1 rdf:type owl:DatatypeProperty ; rdfs:domain :TopologicalDescriptors ; rdfs:range xsd:float ; rdfs:comment "Classification of the molecular shape of a compound."@en ; rdfs:label "kappa shape index 1"@en . ### http://coconut-kg.aksw.org/ontology#kappaShapeIndex2 :kappaShapeIndex2 rdf:type owl:DatatypeProperty ; rdfs:domain :TopologicalDescriptors ; rdfs:range xsd:float ; rdfs:comment "Classification of the molecular shape of a compound."@en ; rdfs:label "kappa shape index 2"@en . ### http://coconut-kg.aksw.org/ontology#kappaShapeIndex3 :kappaShapeIndex3 rdf:type owl:DatatypeProperty ; rdfs:domain :TopologicalDescriptors ; rdfs:range xsd:float ; rdfs:comment "Classification of the molecular shape of a compound."@en ; rdfs:label "kappa shape index 3"@en . ### http://coconut-kg.aksw.org/ontology#lipinskiRuleOf5Failures :lipinskiRuleOf5Failures rdf:type owl:DatatypeProperty ; rdfs:domain :ConstitutionalDescriptors ; rdfs:range xsd:int ; rdfs:comment "Number of failures in the Lipinski rule of five. The Rule of Five is a rule of thumb for the oral bioavailability of a chemical compound."@en ; rdfs:label "Lipinski rule of 5 failures"@en . ### http://coconut-kg.aksw.org/ontology#manholdlogp :manholdlogp rdf:type owl:DatatypeProperty ; rdfs:domain :ConstitutionalDescriptors ; rdfs:range xsd:float ; rdfs:comment "LogP descriptor (Mannhold version)."@en ; rdfs:label "manholdlogp"@en . ### http://coconut-kg.aksw.org/ontology#maxNumberOfRings :maxNumberOfRings rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularProperties ; rdfs:range xsd:int ; rdfs:comment "Maximum number of rings in the compound."@en ; rdfs:label "maximum number of rings"@en . ### http://coconut-kg.aksw.org/ontology#minNumberOfRings :minNumberOfRings rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularProperties ; rdfs:range xsd:int ; rdfs:comment "Minimum number of rings in the compound."@en ; rdfs:label "minimum number of rings"@en . ### http://coconut-kg.aksw.org/ontology#molecularFormula :molecularFormula rdf:type owl:DatatypeProperty ; rdfs:domain :Compound ; rdfs:range xsd:string ; rdfs:comment "Molecular formula of a compound."@en ; rdfs:label "molecular formula"@en . ### http://coconut-kg.aksw.org/ontology#molecularWeight :molecularWeight rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularDescriptors ; rdfs:range xsd:float ; rdfs:comment "Molecular weight of a compound."@en ; rdfs:label "molecular weight"@en . ### http://coconut-kg.aksw.org/ontology#murkoFramework :murkoFramework rdf:type owl:DatatypeProperty ; rdfs:domain :UniqueIdentifiers ; rdfs:range xsd:string ; rdfs:comment "Molecule string to make it compatible using the Bemis-Murcko framework."@en ; rdfs:label "murcko framework"@en . ### http://coconut-kg.aksw.org/ontology#name :name rdf:type owl:DatatypeProperty ; rdfs:domain :Compound ; rdfs:range xsd:string ; rdfs:comment "Given name of a chemical compound."@en ; rdfs:label "name"@en . ### http://coconut-kg.aksw.org/ontology#nameTrustLevel :nameTrustLevel rdf:type owl:DatatypeProperty ; rdfs:domain :Compound ; rdfs:range xsd:int ; rdfs:comment "Trust level of given chemical compound name."@en ; rdfs:label "name trust level"@en . ### http://coconut-kg.aksw.org/ontology#nplNohScore :nplNohScore rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularDescriptors ; rdfs:range xsd:string ; rdfs:comment "NP‐likeness score computed on the nitrolic acid molecule."@en ; rdfs:label "NPL-NOH score"@en . ### http://coconut-kg.aksw.org/ontology#nplScore :nplScore rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularDescriptors ; rdfs:range xsd:float ; rdfs:comment "The likelyhood of the compound to be a natural product, ranges from -5 (less likely) to 5 (very likely)."@en ; rdfs:label "NPL score"@en . ### http://coconut-kg.aksw.org/ontology#nplSugarScore :nplSugarScore rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularDescriptors ; rdfs:range xsd:float ; rdfs:comment "NP‐likeness score computed on the glycosylated molecule."@en ; rdfs:label "NPL sugar score"@en . ### http://coconut-kg.aksw.org/ontology#numberOfCarbons :numberOfCarbons rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularProperties ; rdfs:range xsd:int ; rdfs:comment "Number of carbon atoms in the compound."@en ; rdfs:label "number of carbons"@en . ### http://coconut-kg.aksw.org/ontology#numberOfNitrogens :numberOfNitrogens rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularProperties ; rdfs:range xsd:int ; rdfs:comment "Number of nitrogen atoms in the compound."@en ; rdfs:label "number of nitrogens"@en . ### http://coconut-kg.aksw.org/ontology#numberOfOxygens :numberOfOxygens rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularProperties ; rdfs:range xsd:int ; rdfs:comment "Number of oxygen atoms in the compound."@en ; rdfs:label "number of oxygens"@en . ### http://coconut-kg.aksw.org/ontology#numberSpiroAtoms :numberSpiroAtoms rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularProperties ; rdfs:range xsd:int ; rdfs:comment "Number of atoms that are common to two rings in the molecule of a compound."@en ; rdfs:label "number of spiro atoms"@en . ### http://coconut-kg.aksw.org/ontology#originalInchi :originalInchi rdf:type owl:DatatypeProperty ; rdfs:domain :UniqueIdentifiers ; rdfs:range xsd:string ; rdfs:comment "Original International Chemical Identifier."@en ; rdfs:label "original inchi"@en . ### http://coconut-kg.aksw.org/ontology#originalInchiKey :originalInchiKey rdf:type owl:DatatypeProperty ; rdfs:domain :UniqueIdentifiers ; rdfs:range xsd:string ; rdfs:comment "Original International Chemical Identifier Key."@en ; rdfs:label "original inchi key"@en . ### http://coconut-kg.aksw.org/ontology#originalSmiles :originalSmiles rdf:type owl:DatatypeProperty ; rdfs:domain :UniqueIdentifiers ; rdfs:range xsd:string ; rdfs:comment "Original Simplified Molecular Input Line Entry Specification."@en ; rdfs:label "original smiles"@en . ### http://coconut-kg.aksw.org/ontology#petitjeanNumber :petitjeanNumber rdf:type owl:DatatypeProperty ; rdfs:domain :TopologicalDescriptors ; rdfs:range xsd:float ; rdfs:comment "According to the Petitjean definition, the eccentricity of a vertex corresponds to the distance from the 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."@en ; rdfs:label "petitjean Number"@en . ### http://coconut-kg.aksw.org/ontology#petitjeanShapeGeom :petitjeanShapeGeom rdf:type owl:DatatypeProperty ; rdfs:domain :TopologicalDescriptors ; rdfs:range xsd:float ; rdfs:comment "The geometric shape index described Petitjean and Bath et al. respectively. It measures the anisotropy in a molecule."@en ; rdfs:label "petitjean shape geom"@en . ### http://coconut-kg.aksw.org/ontology#petitjeanShapeTopo :petitjeanShapeTopo rdf:type owl:DatatypeProperty ; rdfs:domain :TopologicalDescriptors ; rdfs:range xsd:float ; rdfs:comment "The topological shape index described Petitjean and Bath et al. respectively. It measures the anisotropy in a molecule."@en ; rdfs:label "petitjean shape topo"@en . ### http://coconut-kg.aksw.org/ontology#pubchemBits :pubchemBits rdf:type owl:DatatypeProperty ; rdfs:domain :Fingerprint ; rdfs:range xsd:string ; rdfs:comment "PubChem fingerprint in MongoDB BinData format."@en ; rdfs:label "PubChem bits"@en . ### http://coconut-kg.aksw.org/ontology#pubchemBitsString :pubchemBitsString rdf:type owl:DatatypeProperty ; rdfs:domain :Fingerprint ; rdfs:range xsd:string ; rdfs:comment "PubChem fingerprint in MongoDB BinData format."@en ; rdfs:label "PubChem bits string"@en . ### http://coconut-kg.aksw.org/ontology#pubchemFingerprint :pubchemFingerprint rdf:type owl:DatatypeProperty ; rdfs:domain :Fingerprint ; rdfs:range xsd:string ; rdfs:comment "Fingerprint sequence of PubChem database."@en ; rdfs:label "PubChem fingerprint"@en . ### http://coconut-kg.aksw.org/ontology#simpleInchi :simpleInchi rdf:type owl:DatatypeProperty ; rdfs:domain :UniqueIdentifiers ; rdfs:range xsd:string ; rdfs:comment "Simple International Chemical Identifier."@en ; rdfs:label "simple inchi"@en . ### http://coconut-kg.aksw.org/ontology#simpleInchiKey :simpleInchiKey rdf:type owl:DatatypeProperty ; rdfs:domain :UniqueIdentifiers ; rdfs:range xsd:string ; rdfs:comment "Simple International Chemical Identifier Key."@en ; rdfs:label "simple inchi key"@en . ### http://coconut-kg.aksw.org/ontology#simpleSmiles :simpleSmiles rdf:type owl:DatatypeProperty ; rdfs:domain :UniqueIdentifiers ; rdfs:range xsd:string ; rdfs:comment "Simple Simplified Molecular Input Line Entry Specification."@en ; rdfs:label "simple smiles"@en . ### http://coconut-kg.aksw.org/ontology#smiles :smiles rdf:type owl:DatatypeProperty ; rdfs:domain :UniqueIdentifiers ; rdfs:range xsd:string ; rdfs:comment "Simplified Molecular Input Line Entry Specification."@en ; rdfs:label "smiles"@en . ### http://coconut-kg.aksw.org/ontology#source :source rdf:type owl:DatatypeProperty ; rdfs:domain :DataOriginSource ; rdfs:range xsd:string ; rdfs:comment "Source of the data."@en ; rdfs:label "source"@en . ### http://coconut-kg.aksw.org/ontology#sugarFreeHeavyAtomNumber :sugarFreeHeavyAtomNumber rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularProperties ; rdfs:range xsd:int ; rdfs:comment "Number of heavy Atoms which are not sugar."@en ; rdfs:label "sugar free heavy atom number"@en . ### http://coconut-kg.aksw.org/ontology#sugarFreeSmiles :sugarFreeSmiles rdf:type owl:DatatypeProperty ; rdfs:domain :UniqueIdentifiers ; rdfs:range xsd:string ; rdfs:comment "Sugar free Simplified Molecular Input Line Entry Specification."@en ; rdfs:label "sugar free smiles"@en . ### http://coconut-kg.aksw.org/ontology#sugarFreeTotalAtomNumber :sugarFreeTotalAtomNumber rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularProperties ; rdfs:range xsd:int ; rdfs:comment "Number of total Atoms which are not sugar."@en ; rdfs:label "sugar free total atom number"@en . ### http://coconut-kg.aksw.org/ontology#synonyms :synonyms rdf:type owl:DatatypeProperty ; rdfs:domain :Compound ; rdfs:range xsd:string ; rdfs:comment "Synonyme names of a compound."@en ; rdfs:label "synonyms"@en . ### http://coconut-kg.aksw.org/ontology#taxonomyReferenceObjects :taxonomyReferenceObjects rdf:type owl:DatatypeProperty ; rdfs:domain :Taxonomy ; rdfs:range xsd:string ; rdfs:comment "Taxonomy reference objects."@en ; rdfs:label "taxonomy reference objects"@en . ### http://coconut-kg.aksw.org/ontology#textTaxa :textTaxa rdf:type owl:DatatypeProperty ; rdfs:domain :Taxonomy ; rdfs:range xsd:string ; rdfs:comment "A textual representation of the taxonomy of a chemical compound."@en ; rdfs:label "text Taxa"@en . ### http://coconut-kg.aksw.org/ontology#topoPSA :topoPSA rdf:type owl:DatatypeProperty ; rdfs:domain :TopologicalDescriptors ; rdfs:range xsd:float ; rdfs:comment "Calculation of topological polar surface area based on fragment contributions (TPSA) (Ertl, P. et. al.. J.Med. Chem.. 2000. 43)."@en ; rdfs:label "topo PSA"@en . ### http://coconut-kg.aksw.org/ontology#totalAtomNumber :totalAtomNumber rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularProperties ; rdfs:range xsd:int ; rdfs:comment "Number of total Atoms."@en ; rdfs:label "total atom number"@en . ### http://coconut-kg.aksw.org/ontology#tpsaEfficiency :tpsaEfficiency rdf:type owl:DatatypeProperty ; rdfs:domain :TopologicalDescriptors ; rdfs:range xsd:float ; rdfs:comment "Fractional polar surface area descriptor."@en ; rdfs:label "tpsa efficiency"@en . ### http://coconut-kg.aksw.org/ontology#uniqueSmiles :uniqueSmiles rdf:type owl:DatatypeProperty ; rdfs:domain :UniqueIdentifiers ; rdfs:range xsd:string ; rdfs:comment "Unique Simplified Molecular Input Line Entry Specification."@en ; rdfs:label "unique smiles"@en . ### http://coconut-kg.aksw.org/ontology#vabcDescriptor :vabcDescriptor rdf:type owl:DatatypeProperty ; rdfs:domain :MolecularDescriptors ; rdfs:range xsd:double ; rdfs:comment "Volume descriptor"@en ; rdfs:label "vabc descriptor"@en . ### http://coconut-kg.aksw.org/ontology#vertexAdjMagnitude :vertexAdjMagnitude rdf:type owl:DatatypeProperty ; rdfs:domain :TopologicalDescriptors ; rdfs:range xsd:float ; rdfs:comment "Descriptor that calculates the vertex adjacency information of a molecule."@en ; rdfs:label "vertex Adj Magnitude"@en . ### http://coconut-kg.aksw.org/ontology#wienerPathNumber :wienerPathNumber rdf:type owl:DatatypeProperty ; rdfs:domain :TopologicalDescriptors ; rdfs:range xsd:float ; rdfs:comment "Half the sum of all the distance matrix entries."@en ; rdfs:label "wiener path number"@en . ### http://coconut-kg.aksw.org/ontology#wienerPolarityNumber :wienerPolarityNumber rdf:type owl:DatatypeProperty ; rdfs:domain :TopologicalDescriptors ; rdfs:range xsd:float ; rdfs:comment "Half the sum of all the distance matrix entries with a value of 3."@en ; rdfs:label "wiener polarity number"@en . ### http://coconut-kg.aksw.org/ontology#xRefs :xRefs rdf:type owl:DatatypeProperty ; rdfs:domain :DataOriginSource ; rdfs:range xsd:int ; rdfs:comment "Crossreferences to the sources where the compound can be found."@en ; rdfs:label "cross references"@en . ### http://coconut-kg.aksw.org/ontology#xlogp :xlogp rdf:type owl:DatatypeProperty ; rdfs:domain :ConstitutionalDescriptors ; rdfs:range xsd:float ; rdfs:comment "Prediction of logP based on the atom-type method calld XlogP. Requires all hydrogens to be explicit."@en ; rdfs:label "x log p"@en . ### http://coconut-kg.aksw.org/ontology#zagrebIndex :zagrebIndex rdf:type owl:DatatypeProperty ; rdfs:domain :TopologicalDescriptors ; rdfs:range xsd:float ; rdfs:comment "The sum of the squares of atom degree over all heavy atoms i."@en ; rdfs:label "zagreb index"@en . ################################################################# # Classes ################################################################# ### http://coconut-kg.aksw.org/ontology#Citation :Citation rdf:type owl:Class ; rdfs:comment "The chemical compound was mentioned in a article, book or document with a DOI"@en ; rdfs:label "Citation"@en . ### http://coconut-kg.aksw.org/ontology#Compound :Compound rdf:type owl:Class ; rdfs:comment "A molecular compound"@en ; rdfs:label "Compound"@en . ### http://coconut-kg.aksw.org/ontology#DataOriginSource :DataOriginSource rdf:type owl:Class ; rdfs:comment "The origin of a chemical compounds data"@en ; rdfs:label "Data origin source"@en . ### http://coconut-kg.aksw.org/ontology#Fingerprint :Fingerprint rdf:type owl:Class ; rdfs:comment "Fingerprint and bitstrings of a chemical compound."@en ; rdfs:label "Fingerprint"@en . ### http://coconut-kg.aksw.org/ontology#MolecularFragments :MolecularFragments rdf:type owl:Class ; rdfs:comment "Lists of circular fragments (molecular signatures) and functional fragments(ERTL) of a chemical compound."@en ; rdfs:label "Molecular fragments"@en . ### http://coconut-kg.aksw.org/ontology#Geolocation :Geolocation rdf:type owl:Class ; rdfs:comment "Geolocation where a compound can be found"@en ; rdfs:label "Geolocation"@en . ### http://coconut-kg.aksw.org/ontology#Descriptors :Descriptors rdf:type owl:Class ; rdfs:comment "Descriptors of a chemical compound."@en ; rdfs:label "Descriptors"@en . ### http://coconut-kg.aksw.org/ontology#TopologicalDescriptors :TopologicalDescriptors rdf:type owl:Class ; rdfs:comment "Topological descriptors of a chemical compound."@en ; rdfs:label "Topological descriptors"@en . ### http://coconut-kg.aksw.org/ontology#ElectronicDescriptors :ElectronicDescriptors rdf:type owl:Class ; rdfs:comment "Electronic descriptors of a chemical compound."@en ; rdfs:label "Electronic descriptors"@en . ### http://coconut-kg.aksw.org/ontology#ConstitutionalDescriptors :ConstitutionalDescriptors rdf:type owl:Class ; rdfs:comment "Constitutional descriptors of a chemical compound."@en ; rdfs:label "Constitutional descriptors"@en . ### http://coconut-kg.aksw.org/ontology#MolecularDescriptors :MolecularDescriptors rdf:type owl:Class ; rdfs:comment "Molecular descriptors of a chemical compound."@en ; rdfs:label "Molecular descriptors"@en . ### http://coconut-kg.aksw.org/ontology#GeometricalDescriptors :GeometricalDescriptors rdf:type owl:Class ; rdfs:comment "Geometrical descriptors of a chemical compound."@en ; rdfs:label "Geometrical descriptors"@en . ### http://coconut-kg.aksw.org/ontology#MolecularFeatures :MolecularFeatures rdf:type owl:Class ; rdfs:comment "Molecular features of a chemical compound."@en ; rdfs:label "Molecular features"@en . ### http://coconut-kg.aksw.org/ontology#MolecularProperties :MolecularProperties rdf:type owl:Class ; rdfs:comment "Molecular properties of a chemical compound."@en ; rdfs:label "Molecular properties"@en . ### http://coconut-kg.aksw.org/ontology#Taxonomy :Taxonomy rdf:type owl:Class ; rdfs:comment "Taxonomy data of a chemical compound."@en ; rdfs:label "Taxonomy"@en . ### http://coconut-kg.aksw.org/ontology#UniqueIdentifiers :UniqueIdentifiers rdf:type owl:Class ; rdfs:comment "Unique identifiers of a chemical compound like smiles and inchikeys."@en ; rdfs:label "Unique Identifiers"@en . ################################################################# # Individuals ################################################################# ### http://coconut-kg.aksw.org/ontology# rdf:type owl:NamedIndividual , . ################################################################# # Annotations #################################################################