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cheminf-core.rdf
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<?xml version="1.0"?>
<!DOCTYPE rdf:RDF [
<!ENTITY owl "http://www.w3.org/2002/07/owl#" >
<!ENTITY bfo "http://purl.obolibrary.org/obo/" >
<!ENTITY obo "http://purl.obolibrary.org/obo/" >
<!ENTITY dc "http://purl.org/dc/elements/1.1/" >
<!ENTITY OBO_REL "http://purl.org/obo/owl/OBO_REL#" >
<!ENTITY xsd "http://www.w3.org/2001/XMLSchema#" >
<!ENTITY owl2xml "http://www.w3.org/2006/12/owl2-xml#" >
<!ENTITY skos "http://www.w3.org/2004/02/skos/core#" >
<!ENTITY ro "http://www.obofoundry.org/ro/ro.owl#" >
<!ENTITY resource "http://semanticscience.org/resource/" >
<!ENTITY rdfs "http://www.w3.org/2000/01/rdf-schema#" >
<!ENTITY rdf "http://www.w3.org/1999/02/22-rdf-syntax-ns#" >
<!ENTITY oboInOwl "http://www.geneontology.org/formats/oboInOwl#" >
]>
<rdf:RDF xmlns="http://semanticscience.org/ontology/cheminf-core.owl#"
xml:base="http://semanticscience.org/ontology/cheminf-core.owl"
xmlns:dc="http://purl.org/dc/elements/1.1/"
xmlns:dct="http://purl.org/dc/terms/"
xmlns:ro="http://www.obofoundry.org/ro/ro.owl#"
xmlns:resource="http://semanticscience.org/resource/"
xmlns:rdfs="http://www.w3.org/2000/01/rdf-schema#"
xmlns:obo="http://purl.obolibrary.org/obo/"
xmlns:owl2xml="http://www.w3.org/2006/12/owl2-xml#"
xmlns:xsd="http://www.w3.org/2001/XMLSchema#"
xmlns:owl="http://www.w3.org/2002/07/owl#"
xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"
xmlns:OBO_REL="http://purl.org/obo/owl/OBO_REL#"
xmlns:oboInOwl="http://www.geneontology.org/formats/oboInOwl#"
xmlns:skos="http://www.w3.org/2004/02/skos/core#">
<owl:Ontology rdf:about="http://semanticchemistry.github.io/semanticchemistry/ontology/cheminf-core.owl">
<owl:versionInfo rdf:datatype="&xsd;string">1.9.2</owl:versionInfo>
<dc:contributor rdf:datatype="&xsd;string">Colin Batchelor</dc:contributor>
<dc:contributor rdf:datatype="&xsd;string">Egon Willighagen</dc:contributor>
<dc:contributor rdf:datatype="&xsd;string">Janna Hastings</dc:contributor>
<dc:contributor rdf:datatype="&xsd;string">Michel Dumontier</dc:contributor>
<dc:contributor rdf:datatype="&xsd;string">Ola Spjuth</dc:contributor>
<rdfs:comment rdf:datatype="&xsd;string">The chemical information ontology (cheminf) intends to describe information entities about chemical entities. It means to provide qualitative and quantitative attributes to richly describe chemicals.</rdfs:comment>
<dc:format rdf:datatype="&xsd;string">application/rdf+xml</dc:format>
<dc:title rdf:datatype="&xsd;string">chemical information ontology (cheminf) - information entities about chemical entities</dc:title>
<dc:language rdf:datatype="&xsd;string">en</dc:language>
<dc:contributor>Leonid Chepelev</dc:contributor>
<dct:license>http://creativecommons.org/publicdomain/zero/1.0/</dct:license>
<rdfs:comment>To develop the ontology, you must change the default auto-create settings in Protege 4. Go to file>preferences>New Entities. Change the following:
specified URI = http://semanticscience.org/resource/
Followed by '/', End with : AutoID
AutoID - digit count = 6, prefix = CHEMINF_</rdfs:comment>
</owl:Ontology>
<!--
///////////////////////////////////////////////////////////////////////////////////////
//
// Annotation properties
//
///////////////////////////////////////////////////////////////////////////////////////
-->
<!-- http://purl.obolibrary.org/obo/IAO_0000115 -->
<owl:AnnotationProperty rdf:about="&obo;IAO_0000115">
<rdfs:label>definition</rdfs:label>
</owl:AnnotationProperty>
<!-- http://purl.obolibrary.org/obo/IAO_0000117 -->
<owl:AnnotationProperty rdf:about="&obo;IAO_0000117">
<rdfs:label>term editor</rdfs:label>
</owl:AnnotationProperty>
<!-- http://purl.obolibrary.org/obo/IAO_0000118 -->
<owl:AnnotationProperty rdf:about="&obo;IAO_0000118">
<rdfs:label>alternative term</rdfs:label>
</owl:AnnotationProperty>
<!-- http://purl.org/dc/elements/1.1/contributor -->
<owl:AnnotationProperty rdf:about="&dc;contributor"/>
<!-- http://purl.org/dc/elements/1.1/description -->
<owl:AnnotationProperty rdf:about="&dc;description"/>
<!-- http://purl.org/dc/elements/1.1/format -->
<owl:AnnotationProperty rdf:about="&dc;format"/>
<!-- http://purl.org/dc/elements/1.1/language -->
<owl:AnnotationProperty rdf:about="&dc;language"/>
<!-- http://purl.org/dc/elements/1.1/rights -->
<owl:AnnotationProperty rdf:about="&dc;rights"/>
<!-- http://purl.org/dc/elements/1.1/title -->
<owl:AnnotationProperty rdf:about="&dc;title"/>
<!-- http://semanticscience.org/ontology/cheminf-core.owl#short_name -->
<owl:AnnotationProperty rdf:about="http://semanticscience.org/ontology/cheminf-core.owl#short_name"/>
<!-- http://www.geneontology.org/formats/oboInOwl#hasAlternativeId -->
<owl:AnnotationProperty rdf:about="&oboInOwl;hasAlternativeId"/>
<!-- http://www.w3.org/2000/01/rdf-schema#comment -->
<owl:AnnotationProperty rdf:about="&rdfs;comment"/>
<!-- http://www.w3.org/2000/01/rdf-schema#label -->
<owl:AnnotationProperty rdf:about="&rdfs;label"/>
<!-- http://www.w3.org/2002/07/owl#versionInfo -->
<owl:AnnotationProperty rdf:about="&owl;versionInfo"/>
<!-- http://www.w3.org/2004/02/skos/core#prefLabel -->
<owl:AnnotationProperty rdf:about="&skos;prefLabel"/>
<!--
///////////////////////////////////////////////////////////////////////////////////////
//
// Object Properties
//
///////////////////////////////////////////////////////////////////////////////////////
-->
<!-- http://purl.obolibrary.org/obo/IAO_0000136 -->
<owl:ObjectProperty rdf:about="&obo;IAO_0000136">
<rdfs:label>is about</rdfs:label>
</owl:ObjectProperty>
<!-- http://purl.obolibrary.org/obo/OBI_0000299 -->
<owl:ObjectProperty rdf:about="&obo;OBI_0000299"/>
<!-- http://purl.org/obo/owl/OBO_REL#bearer_of -->
<owl:ObjectProperty rdf:about="&OBO_REL;bearer_of"/>
<!-- http://semanticscience.org/resource/CHEMINF_000047 -->
<owl:ObjectProperty rdf:about="&resource;CHEMINF_000047">
<rdfs:label>conforms to</rdfs:label>
</owl:ObjectProperty>
<!-- http://semanticscience.org/resource/CHEMINF_000143 -->
<owl:ObjectProperty rdf:about="&resource;CHEMINF_000143">
<rdfs:label>is descriptor of</rdfs:label>
<rdfs:subPropertyOf rdf:resource="&obo;IAO_0000136"/>
</owl:ObjectProperty>
<!-- http://semanticscience.org/resource/CHEMINF_000145 -->
<owl:ObjectProperty rdf:about="&resource;CHEMINF_000145">
<rdfs:label>has output</rdfs:label>
</owl:ObjectProperty>
<!-- http://semanticscience.org/resource/CHEMINF_000148 -->
<owl:ObjectProperty rdf:about="&resource;CHEMINF_000148">
<rdfs:label>has input</rdfs:label>
</owl:ObjectProperty>
<!-- http://semanticscience.org/resource/CHEMINF_000204 -->
<owl:ObjectProperty rdf:about="&resource;CHEMINF_000204">
<rdf:type rdf:resource="&owl;SymmetricProperty"/>
<rdfs:label>is variant of</rdfs:label>
</owl:ObjectProperty>
<!-- http://semanticscience.org/resource/CHEMINF_000330 -->
<owl:ObjectProperty rdf:about="&resource;CHEMINF_000330">
<rdfs:label>should execute with input</rdfs:label>
<rdfs:range rdf:resource="&obo;IAO_0000027"/>
<rdfs:domain rdf:resource="&obo;IAO_0000064"/>
</owl:ObjectProperty>
<!-- http://semanticscience.org/resource/CHEMINF_000331 -->
<owl:ObjectProperty rdf:about="&resource;CHEMINF_000331">
<rdfs:label>should execute with output</rdfs:label>
<rdfs:range rdf:resource="&obo;IAO_0000027"/>
<rdfs:domain rdf:resource="&obo;IAO_0000064"/>
</owl:ObjectProperty>
<!-- http://semanticscience.org/resource/CHEMINF_000606 -->
<owl:ObjectProperty rdf:about="&resource;CHEMINF_000606">
<rdfs:label>is execution output of</rdfs:label>
</owl:ObjectProperty>
<!-- http://www.obofoundry.org/ro/ro.owl#has_part -->
<owl:ObjectProperty rdf:about="&bfo;BFO_0000051"/>
<!-- http://www.obofoundry.org/ro/ro.owl#has_participant -->
<owl:ObjectProperty rdf:about="&bfo;RO_0000057"/>
<!-- http://www.obofoundry.org/ro/ro.owl#has_proper_part -->
<owl:ObjectProperty rdf:about="&ro;has_proper_part">
<rdfs:subPropertyOf rdf:resource="&bfo;BFO_0000051"/>
</owl:ObjectProperty>
<!--
///////////////////////////////////////////////////////////////////////////////////////
//
// Data properties
//
///////////////////////////////////////////////////////////////////////////////////////
-->
<!-- http://purl.obolibrary.org/obo/IAO_0000004 -->
<owl:DatatypeProperty rdf:about="&obo;IAO_0000004">
<rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000012"/>
</owl:DatatypeProperty>
<!-- http://purl.obolibrary.org/obo/IAO_0000404 -->
<owl:DatatypeProperty rdf:about="&obo;IAO_0000404">
<rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000012"/>
</owl:DatatypeProperty>
<!-- http://purl.obolibrary.org/obo/IAO_0000405 -->
<owl:DatatypeProperty rdf:about="&obo;IAO_0000405">
<rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000012"/>
</owl:DatatypeProperty>
<!-- http://purl.obolibrary.org/obo/IAO_0000406 -->
<owl:DatatypeProperty rdf:about="&obo;IAO_0000406">
<rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000012"/>
</owl:DatatypeProperty>
<!-- http://semanticscience.org/resource/CHEMINF_000009 -->
<owl:DatatypeProperty rdf:about="&resource;CHEMINF_000009">
<rdf:type rdf:resource="&owl;FunctionalProperty"/>
<rdfs:label>has uncertainty value</rdfs:label>
</owl:DatatypeProperty>
<!-- http://semanticscience.org/resource/CHEMINF_000012 -->
<owl:DatatypeProperty rdf:about="&resource;CHEMINF_000012">
<rdfs:label>has value</rdfs:label>
</owl:DatatypeProperty>
<!-- http://www.w3.org/2004/02/skos/core#prefLabel -->
<owl:DatatypeProperty rdf:about="&skos;prefLabel"/>
<!--
///////////////////////////////////////////////////////////////////////////////////////
//
// Classes
//
///////////////////////////////////////////////////////////////////////////////////////
-->
<!-- http://purl.obolibrary.org/obo/CHEBI_23367 -->
<owl:Class rdf:about="&obo;CHEBI_23367">
<rdfs:label>molecular entity</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000000"/>
<oboInOwl:hasAlternativeId>CHEBI:23367</oboInOwl:hasAlternativeId>
</owl:Class>
<!-- http://purl.obolibrary.org/obo/CHEBI_33250 -->
<owl:Class rdf:about="&obo;CHEBI_33250">
<rdfs:label>atom</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000000"/>
<oboInOwl:hasAlternativeId>CHEBI:33250</oboInOwl:hasAlternativeId>
</owl:Class>
<!-- http://purl.obolibrary.org/obo/CHEBI_36357 -->
<owl:Class rdf:about="&obo;CHEBI_36357">
<rdfs:label>polyatomic entity</rdfs:label>
<rdfs:subClassOf rdf:resource="&obo;CHEBI_23367"/>
<oboInOwl:hasAlternativeId>CHEBI:36357</oboInOwl:hasAlternativeId>
</owl:Class>
<!-- http://purl.obolibrary.org/obo/IAO_0000027 -->
<owl:Class rdf:about="&obo;IAO_0000027">
<rdfs:subClassOf>
<owl:Restriction>
<owl:onProperty rdf:resource="&resource;CHEMINF_000012"/>
<owl:someValuesFrom rdf:resource="&rdfs;Literal"/>
</owl:Restriction>
</rdfs:subClassOf>
</owl:Class>
<!-- http://purl.obolibrary.org/obo/IAO_0000064 -->
<owl:Class rdf:about="&obo;IAO_0000064"/>
<!-- http://purl.obolibrary.org/obo/IAO_0000109 -->
<owl:Class rdf:about="&obo;IAO_0000109">
<rdfs:subClassOf>
<owl:Restriction>
<owl:onProperty rdf:resource="&resource;CHEMINF_000009"/>
<owl:someValuesFrom rdf:resource="&xsd;float"/>
</owl:Restriction>
</rdfs:subClassOf>
</owl:Class>
<!-- http://purl.obolibrary.org/obo/IAO_0000403 -->
<owl:Class rdf:about="&obo;IAO_0000403"/>
<!-- http://purl.obolibrary.org/obo/PATO_0000122 -->
<owl:Class rdf:about="&obo;PATO_0000122">
<rdfs:label>length</rdfs:label>
<rdfs:subClassOf rdf:resource="&obo;PATO_0001708"/>
</owl:Class>
<!-- http://purl.obolibrary.org/obo/PATO_0000125 -->
<owl:Class rdf:about="&obo;PATO_0000125">
<rdfs:label>mass</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000031"/>
<rdfs:comment>from PATO</rdfs:comment>
</owl:Class>
<!-- http://purl.obolibrary.org/obo/PATO_0001708 -->
<owl:Class rdf:about="&obo;PATO_0001708">
<rdfs:label>1-D extent</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000211"/>
<dc:description>A one dimensional extent is a dimensional extent in only one dimension, e.g. a length.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000000 -->
<owl:Class rdf:about="&resource;CHEMINF_000000">
<rdfs:label>chemical entity</rdfs:label>
<dc:description>A chemical entity is any molecular entity or chemical substance.</dc:description>
<oboInOwl:hasAlternativeId>CHEBI:24431</oboInOwl:hasAlternativeId>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000001 -->
<owl:Class rdf:about="&resource;CHEMINF_000001">
<rdfs:label>molar refractivity</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000094"/>
<dc:description>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.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000002 -->
<owl:Class rdf:about="&resource;CHEMINF_000002">
<rdfs:label>atomic polarizability sum</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000094"/>
<dc:description>atomic polarizability sum is the sum of the atomic polarizabilities (including implicit hydrogens).</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000003 -->
<owl:Class rdf:about="&resource;CHEMINF_000003">
<rdfs:label>partial positive surface area</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000229"/>
<short_name>PPSA-1</short_name>
<dc:description>sum of surface area on positive parts of molecule</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000004 -->
<owl:Class rdf:about="&resource;CHEMINF_000004">
<rdfs:label>PPSA-2</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000229"/>
<dc:description>partial positive surface area * total positive charge on the molecule</dc:description>
<short_name>PPSA-2</short_name>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000005 -->
<owl:Class rdf:about="&resource;CHEMINF_000005">
<rdfs:label>RS stereochemical descriptor</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000027"/>
<rdfs:subClassOf>
<owl:Restriction>
<owl:onProperty rdf:resource="&resource;CHEMINF_000143"/>
<owl:someValuesFrom rdf:resource="&resource;CHEMINF_000074"/>
</owl:Restriction>
</rdfs:subClassOf>
<rdfs:subClassOf>
<owl:Restriction>
<owl:onProperty rdf:resource="&resource;CHEMINF_000047"/>
<owl:someValuesFrom rdf:resource="&resource;CHEMINF_000024"/>
</owl:Restriction>
</rdfs:subClassOf>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000006 -->
<owl:Class rdf:about="&resource;CHEMINF_000006">
<rdfs:label>R stereochemical descriptor</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000005"/>
<owl:disjointWith rdf:resource="&resource;CHEMINF_000034"/>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000007 -->
<owl:Class rdf:about="&resource;CHEMINF_000007">
<rdfs:label>canonical SMILES descriptor</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000018"/>
<dc:description>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.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000008 -->
<owl:Class rdf:about="&resource;CHEMINF_000008">
<rdfs:label>charge weighted partial positive surface area</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000229"/>
<short_name>PPSA-3</short_name>
<dc:description>charge weighted partial positive surface area</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000010 -->
<owl:Class rdf:about="&resource;CHEMINF_000010">
<rdfs:label>atomic order</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000041"/>
<rdfs:subClassOf>
<owl:Restriction>
<owl:onProperty rdf:resource="&resource;CHEMINF_000012"/>
<owl:someValuesFrom rdf:resource="&xsd;int"/>
</owl:Restriction>
</rdfs:subClassOf>
<rdfs:subClassOf>
<owl:Restriction>
<owl:onProperty rdf:resource="&obo;IAO_0000136"/>
<owl:someValuesFrom rdf:resource="&obo;CHEBI_33250"/>
</owl:Restriction>
</rdfs:subClassOf>
<dc:description>Atomic order is an atomic descriptor that specifies the ordinal position of an atom.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000011 -->
<owl:Class rdf:about="&resource;CHEMINF_000011">
<rdfs:label>partial negative surface area</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000229"/>
<dc:description>sum of surface area on negative parts of molecule</dc:description>
<short_name>PNSA-1</short_name>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000013 -->
<owl:Class rdf:about="&resource;CHEMINF_000013">
<rdfs:label>chirality</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000031"/>
<dc:description>Chirality is a molecular entity quality which inheres in a molecular entity by virtue of the existence of another molecular entity which is the mirror image of the first one, yet non-superposable on it.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000014 -->
<owl:Class rdf:about="&resource;CHEMINF_000014">
<rdfs:label>chemical entity information format specification</rdfs:label>
<dc:description>A chemical entity information format specification is an information content entity which specifies a format in which information about a molecular entity should be encoded.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000015 -->
<owl:Class rdf:about="&resource;CHEMINF_000015">
<rdfs:label>PNSA-2</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000229"/>
<dc:description>partial negative surface area * total negative charge on the molecule</dc:description>
<short_name>PNSA-2</short_name>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000016 -->
<owl:Class rdf:about="&resource;CHEMINF_000016">
<rdfs:label>energetic descriptor</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000123"/>
<dc:description>An energetic descriptor is a chemical descriptor which captures information about some aspect of the energetic behaviour of a chemical entity.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000017 -->
<owl:Class rdf:about="&resource;CHEMINF_000017">
<rdfs:label>information about a chemical entity</rdfs:label>
<owl:equivalentClass>
<owl:Restriction>
<owl:onProperty rdf:resource="&obo;IAO_0000136"/>
<owl:someValuesFrom rdf:resource="&resource;CHEMINF_000000"/>
</owl:Restriction>
</owl:equivalentClass>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000018 -->
<owl:Class rdf:about="&resource;CHEMINF_000018">
<rdfs:label>SMILES descriptor</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000085"/>
<rdfs:subClassOf>
<owl:Restriction>
<owl:onProperty rdf:resource="&resource;CHEMINF_000047"/>
<owl:someValuesFrom rdf:resource="&resource;CHEMINF_000020"/>
</owl:Restriction>
</rdfs:subClassOf>
<rdfs:subClassOf>
<owl:Restriction>
<owl:onProperty rdf:resource="&obo;IAO_0000136"/>
<owl:someValuesFrom rdf:resource="&obo;CHEBI_23367"/>
</owl:Restriction>
</rdfs:subClassOf>
<dc:description>A SMILES descriptor is a structure descriptor that denotes a molecular structure as a graph.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000019 -->
<owl:Class rdf:about="&resource;CHEMINF_000019">
<rdfs:label>SMARTS descriptor</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000085"/>
<rdfs:subClassOf>
<owl:Restriction>
<owl:onProperty rdf:resource="&resource;CHEMINF_000047"/>
<owl:someValuesFrom rdf:resource="&resource;CHEMINF_000021"/>
</owl:Restriction>
</rdfs:subClassOf>
<rdfs:subClassOf>
<owl:Restriction>
<owl:onProperty rdf:resource="&obo;IAO_0000136"/>
<owl:someValuesFrom rdf:resource="&obo;CHEBI_23367"/>
</owl:Restriction>
</rdfs:subClassOf>
<dc:description>A SMARTS descriptor is a molecular structure descriptor that conforms to the SMARTS specification.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000020 -->
<owl:Class rdf:about="&resource;CHEMINF_000020">
<rdfs:label>SMILES format specification</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000035"/>
<dc:description>The simplified molecular input line entry specification (SMILES) is a specification for unambiguously describing the structure of chemical molecules using short ASCII strings. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules (source:wikipedia).</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000021 -->
<owl:Class rdf:about="&resource;CHEMINF_000021">
<rdfs:label>SMARTS format specification</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000035"/>
<dc:description>Smiles ARbitrary Target Specification (SMARTS) is a language for specifying substructural patterns in molecules. The SMARTS line notation is expressive and allows extremely precise and transparent substructural specification and atom typing (source:Wikipedia)</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000022 -->
<owl:Class rdf:about="&resource;CHEMINF_000022">
<rdfs:label>molecular structure encoding format specification</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000014"/>
<dc:description>A molecular structure encoding format specification is a molecular entity format specification which specifies a format in which a molecular structure information entity may be encoded.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000023 -->
<owl:Class rdf:about="&resource;CHEMINF_000023">
<rdfs:label>molecular stereochemistry format specification</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000022"/>
<dc:description>A molecular stereochemistry format specification is a molecular structure format specification that specifies how to encode the stereochemical aspects of a molecular structure.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000024 -->
<owl:Class rdf:about="&resource;CHEMINF_000024">
<rdfs:label>RS stereochemistry specification</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000028"/>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000025 -->
<owl:Class rdf:about="&resource;CHEMINF_000025">
<rdfs:label>physical descriptor</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000123"/>
<dc:description>A physical descriptor is a chemical descriptor which describes some physical property (quality or disposition) of a chemical entity.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000026 -->
<owl:Class rdf:about="&resource;CHEMINF_000026">
<rdfs:label>DL stereochemistry specification</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000028"/>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000027 -->
<owl:Class rdf:about="&resource;CHEMINF_000027">
<rdfs:label>stereochemical descriptor</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000123"/>
<rdfs:subClassOf>
<owl:Restriction>
<owl:onProperty rdf:resource="&resource;CHEMINF_000143"/>
<owl:someValuesFrom rdf:resource="&resource;CHEMINF_000013"/>
</owl:Restriction>
</rdfs:subClassOf>
<dc:description>A stereochemical descriptor is a chemical descriptor which describes some aspect of the three dimensional structure of a chemical entity.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000028 -->
<owl:Class rdf:about="&resource;CHEMINF_000028">
<rdfs:label>specification of stereochemistry by configuration</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000023"/>
<dc:description>A specification of stereochemistry by configuration specifies a format in which the stereochemistry of a molecule should be encoded with reference to the configuration of attachments around the stereogenic centre.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000029 -->
<owl:Class rdf:about="&resource;CHEMINF_000029">
<rdfs:label>specification of stereochemistry by optical activity</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000023"/>
<dc:description>A specification of stereochemistry by optical activity specifies a format by which the stereochemistry of a molecule should be encoded by reference to the observable optical activity of a chiral molecule.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000030 -->
<owl:Class rdf:about="&resource;CHEMINF_000030">
<rdfs:label>+/- stereochemistry specification</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000029"/>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000031 -->
<owl:Class rdf:about="&resource;CHEMINF_000031">
<rdfs:label>molecular entity quality</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000086"/>
<rdfs:subClassOf>
<owl:Restriction>
<owl:onProperty>
<rdf:Description>
<owl:inverseOf rdf:resource="&OBO_REL;bearer_of"/>
</rdf:Description>
</owl:onProperty>
<owl:someValuesFrom rdf:resource="&obo;CHEBI_23367"/>
</owl:Restriction>
</rdfs:subClassOf>
<dc:description>A molecular entity quality is a quality which inheres in a molecular entity.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000032 -->
<owl:Class rdf:about="&resource;CHEMINF_000032">
<rdfs:label>isomeric SMILES descriptor</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000018"/>
<dc:description>an isomeric SMILES descriptor is a SMILES descriptor that written with isotopic and chiral specifications.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000033 -->
<owl:Class rdf:about="&resource;CHEMINF_000033">
<rdfs:label>molecular structure</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000031"/>
<dc:description>Molecular structure is a molecular entity quality that inheres in a molecule by virtue of its shape - the way in which the atoms which constitute the molecule are bonded together and the shape which they therefore form.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000034 -->
<owl:Class rdf:about="&resource;CHEMINF_000034">
<rdfs:label>S stereochemical descriptor</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000005"/>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000035 -->
<owl:Class rdf:about="&resource;CHEMINF_000035">
<rdfs:label>atomic connectivity molecular structure encoding format specification</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000022"/>
<dc:description>An atomic connectivity molecular structure encoding format specification is a molecular structure encoding format specification which specifies a format in which the connectivity of atoms within a molecule may be specified.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000036 -->
<owl:Class rdf:about="&resource;CHEMINF_000036">
<rdfs:label>molecular composition format specification</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000014"/>
<dc:description>A molecular composition format specification is a molecular entity information format specification which specifies a format in which a molecular composition may be encoded.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000037 -->
<owl:Class rdf:about="&resource;CHEMINF_000037">
<rdfs:label>IUPAC chemical formula</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000036"/>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000038 -->
<owl:Class rdf:about="&resource;CHEMINF_000038">
<rdfs:label>InChI format specification</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000035"/>
<dc:description>The IUPAC International Chemical Identifier (InChI) is a textual identifier for chemical substances, designed to provide a standard and human-readable way to encode molecular information and to facilitate the search for such information in databases and on the web. Developed by IUPAC and NIST during 2000-2005, the format and algorithms are non-proprietary and the software is freely available under the open source LGPL license (though the term "InChI" is a trademark of IUPAC). [source: Wikipedia, http://en.wikipedia.org/wiki/International_Chemical_Identifier]</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000039 -->
<owl:Class rdf:about="&resource;CHEMINF_000039">
<rdfs:label>molecular entity name format specification</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000014"/>
<dc:description>A molecular entity name format specification is a molecular entity information format specification which specifies a format in which a molecular entity name may be encoded.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000040 -->
<owl:Class rdf:about="&resource;CHEMINF_000040">
<rdfs:label>Preferred IUPAC Name for Organic Compounds</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000039"/>
<rdfs:comment>http://www.iupac.org/web/ins/2001-043-1-800</rdfs:comment>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000041 -->
<owl:Class rdf:about="&resource;CHEMINF_000041">
<rdfs:label>positional descriptor</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000123"/>
<dc:description>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.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000042 -->
<owl:Class rdf:about="&resource;CHEMINF_000042">
<rdfs:label>molecular formula</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000136"/>
<rdfs:subClassOf>
<owl:Restriction>
<owl:onProperty rdf:resource="&resource;CHEMINF_000143"/>
<owl:someValuesFrom rdf:resource="&resource;CHEMINF_000054"/>
</owl:Restriction>
</rdfs:subClassOf>
<rdfs:subClassOf>
<owl:Restriction>
<owl:onProperty rdf:resource="&obo;IAO_0000136"/>
<owl:someValuesFrom rdf:resource="&obo;CHEBI_23367"/>
</owl:Restriction>
</rdfs:subClassOf>
<dc:description>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.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000043 -->
<owl:Class rdf:about="&resource;CHEMINF_000043">
<rdfs:label>molecular entity name</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000061"/>
<rdfs:subClassOf>
<owl:Restriction>
<owl:onProperty rdf:resource="&resource;CHEMINF_000047"/>
<owl:someValuesFrom rdf:resource="&resource;CHEMINF_000039"/>
</owl:Restriction>
</rdfs:subClassOf>
<rdfs:subClassOf>
<owl:Restriction>
<owl:onProperty rdf:resource="&obo;IAO_0000136"/>
<owl:someValuesFrom rdf:resource="&obo;CHEBI_23367"/>
</owl:Restriction>
</rdfs:subClassOf>
<dc:description>An information entity about a molecular entity which serves to name that molecular entity.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000044 -->
<owl:Class rdf:about="&resource;CHEMINF_000044">
<rdfs:label>preferred name</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000043"/>
<dc:description>A preferred name is a molecular entity name which is preferred, or recommended, for usage in textual annotations referring to that molecular entity.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000045 -->
<owl:Class rdf:about="&resource;CHEMINF_000045">
<rdfs:label>Preferred IUPAC Name for Inorganic Compounds</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000039"/>
<rdfs:comment>http://www.iupac.org/web/ins/2006-038-1-800</rdfs:comment>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000046 -->
<owl:Class rdf:about="&resource;CHEMINF_000046">
<rdfs:label>zagreb index</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000209"/>
<dc:description>The sum of the squared atom degrees of all heavy atoms.</dc:description>
</owl:Class>
<!-- http://semanticscience.org/resource/CHEMINF_000048 -->
<owl:Class rdf:about="&resource;CHEMINF_000048">
<rdfs:label>+/- stereochemical descriptor</rdfs:label>
<rdfs:subClassOf rdf:resource="&resource;CHEMINF_000027"/>
<rdfs:subClassOf>