@prefix rdf: <http://www.w3.org/1999/02/22-rdf-syntax-ns#> .
@prefix owl: <http://www.w3.org/2002/07/owl#> .
@prefix rdfs: <http://www.w3.org/2000/01/rdf-schema#> .
@prefix xml: <http://www.w3.org/XML/1998/namespace> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<http://www.semanticweb.com/OntoRxn> a owl:Ontology;
  owl:versionIRI <http://www.semanticweb.com/OntoRxn/0.2.5>;
  <http://purl.org/dc/elements/1.1/description> "OntoRXN is an ontology for the description of reaction networks as undirected graphs characterized by energies."@en;
  <http://purl.org/dc/elements/1.1/title> "OntoRXN"@en;
  <http://purl.org/dc/terms/license> "https://creativecommons.org/licenses/by/4.0/" .

<http://purl.org/dc/elements/1.1/description> a owl:AnnotationProperty .

<http://purl.org/dc/elements/1.1/title> a owl:AnnotationProperty .

<http://purl.org/dc/terms/license> a owl:AnnotationProperty .

<http://www.semanticweb.com/OntoRxn#hasCalculation> a owl:ObjectProperty;
  owl:inverseOf <http://www.semanticweb.com/OntoRxn#isCalculationOf>;
  rdfs:domain <http://www.semanticweb.com/OntoRxn#ChemSpecies>;
  rdfs:range <http://www.semanticweb.com/OntoRxn#CompCalculation>;
  rdfs:comment "Links a given chemical entity in the reaction network to the calculation(s) defined for that entity."@en;
  rdfs:label "has calculation" .

<http://www.semanticweb.com/OntoRxn#hasElecEnergy> a owl:ObjectProperty;
  rdfs:subPropertyOf <http://www.semanticweb.com/OntoRxn#hasEnergy>;
  rdfs:comment "Property defining the electronic energy of a calculation";
  rdfs:label "has electronic energy" .

<http://www.semanticweb.com/OntoRxn#hasEnergy> a owl:ObjectProperty, owl:FunctionalProperty;
  rdfs:domain <http://purl.org/gc/CalculationResult>;
  rdfs:range <http://purl.org/gc/FloatValue>;
  rdfs:comment "Parent property for energies in a calculation.";
  rdfs:label "has energy" .

<http://www.semanticweb.com/OntoRxn#hasFreqList> a owl:ObjectProperty, owl:FunctionalProperty;
  rdfs:domain <http://purl.org/gc/CalculationResult>;
  rdfs:range <http://purl.org/gc/VectorValue>;
  rdfs:comment "Property defining the list of frequencies (in cm-1) for a calculation.";
  rdfs:label "has freqlist" .

<http://www.semanticweb.com/OntoRxn#hasGibbsFreeEnergy> a owl:ObjectProperty;
  rdfs:subPropertyOf <http://www.semanticweb.com/OntoRxn#hasEnergy>;
  rdfs:comment "Property defining the Gibbs free energy of a calculation.";
  rdfs:label "has Gibbs free energy" .

<http://www.semanticweb.com/OntoRxn#hasMolMass> a owl:ObjectProperty;
  rdfs:domain <http://purl.org/gc/CalculationResult>;
  rdfs:range <http://purl.org/gc/FloatValue> .

<http://www.semanticweb.com/OntoRxn#hasMomentInertia> a owl:ObjectProperty;
  rdfs:domain <http://purl.org/gc/CalculationResult>;
  rdfs:range <http://purl.org/gc/VectorValue> .

<http://www.semanticweb.com/OntoRxn#hasNode> a owl:ObjectProperty;
  owl:inverseOf <http://www.semanticweb.com/OntoRxn#isNodeOf>;
  rdfs:domain <http://www.semanticweb.com/OntoRxn#ReactionStep>;
  rdfs:range <http://www.semanticweb.com/OntoRxn#NetworkStage>;
  rdfs:comment "Links a reaction step in the reaction network with the stage corresponding to an intermediate."@en;
  rdfs:label "has node" .

<http://www.semanticweb.com/OntoRxn#hasPressure> a owl:ObjectProperty;
  rdfs:domain <http://www.semanticweb.com/OntoRxn#ThermoCondition>;
  rdfs:range <http://purl.org/gc/FloatValue>;
  rdfs:comment "Property defining the pressure for determining thermodynamic properties";
  rdfs:label "has pressure" .

<http://www.semanticweb.com/OntoRxn#hasReactionType> a owl:ObjectProperty;
  rdfs:domain <http://www.semanticweb.com/OntoRxn#ReactionStep>;
  rdfs:range <http://purl.obolibrary.org/obo/MOP_0000543>;
  rdfs:comment "Property that links a named molecular process to a ReactionStep entity";
  rdfs:label "has reaction type" .

<http://www.semanticweb.com/OntoRxn#hasRotTemps> a owl:ObjectProperty;
  rdfs:domain <http://purl.org/gc/CalculationResult>;
  rdfs:range <http://purl.org/gc/VectorValue> .

<http://www.semanticweb.com/OntoRxn#hasSolventPolarity> a owl:ObjectProperty;
  rdfs:domain <http://purl.org/gc/CalculationResult>;
  rdfs:range <http://purl.org/gc/FloatValue>;
  rdfs:label "has solvent polarity" .

<http://www.semanticweb.com/OntoRxn#hasSpecies> a owl:ObjectProperty;
  owl:inverseOf <http://www.semanticweb.com/OntoRxn#isSpeciesOf>;
  rdfs:domain <http://www.semanticweb.com/OntoRxn#NetworkStage>;
  rdfs:range <http://www.semanticweb.com/OntoRxn#ChemSpecies>;
  rdfs:comment "Links a given stage in the reaction network to the chemical entities collected by that stage."@en;
  rdfs:label "has species" .

<http://www.semanticweb.com/OntoRxn#hasStoichiometry> a owl:ObjectProperty;
  rdfs:domain <http://www.semanticweb.com/OntoRxn#NetworkStage>;
  rdfs:range <http://www.semanticweb.com/OntoRxn#StoichReference>;
  rdfs:comment "Links a NetworkStage with the corresponding StoichReference that will be linked to a ChemSpecies and to the integer value of the coefficient";
  rdfs:label "has stoichiometry" .

<http://www.semanticweb.com/OntoRxn#hasTS> a owl:ObjectProperty, owl:FunctionalProperty;
  owl:inverseOf <http://www.semanticweb.com/OntoRxn#isTSOf>;
  rdfs:domain <http://www.semanticweb.com/OntoRxn#ReactionStep>;
  rdfs:range <http://www.semanticweb.com/OntoRxn#NetworkStage>;
  rdfs:comment "Links a reaction step in the reaction network with the stage corresponding to a transition state."@en;
  rdfs:label "has TS" .

<http://www.semanticweb.com/OntoRxn#hasTemperature> a owl:ObjectProperty;
  rdfs:domain <http://www.semanticweb.com/OntoRxn#ThermoCondition>;
  rdfs:range <http://purl.org/gc/FloatValue>;
  rdfs:comment "Property defining the temperature for determining thermodynamic properties";
  rdfs:label "has temperature" .

<http://www.semanticweb.com/OntoRxn#hasThermoConditions> a owl:ObjectProperty;
  rdfs:domain <http://www.semanticweb.com/OntoRxn#CompCalculation>;
  rdfs:range <http://www.semanticweb.com/OntoRxn#ThermoCondition>;
  rdfs:comment "Property to link calculations with the corresponding thermodynamic conditions";
  rdfs:label "has thermodynamic conditions" .

<http://www.semanticweb.com/OntoRxn#hasVibrationalDispl> a owl:ObjectProperty;
  rdfs:domain <http://purl.org/gc/CalculationResult>;
  rdfs:range <http://purl.org/gc/VectorValue> .

<http://www.semanticweb.com/OntoRxn#isCalculationOf> a owl:ObjectProperty;
  rdfs:comment "Links a calculation to the chemical entity to which it refers."@en;
  rdfs:label "is calculation of" .

<http://www.semanticweb.com/OntoRxn#isConnectedWith> a owl:ObjectProperty;
  rdfs:domain <http://www.semanticweb.com/OntoRxn#ReactionStep>;
  rdfs:range <http://www.semanticweb.com/OntoRxn#ReactionStep>;
  rdfs:comment "Links two reaction steps having some common intermediate."@en;
  rdfs:label "is connected with" .

<http://www.semanticweb.com/OntoRxn#isNodeOf> a owl:ObjectProperty;
  rdfs:comment "Links the stage corresponding to an intermediate in the reaction network to the reaction step(s) it participates in."@en;
  rdfs:label "is node of" .

<http://www.semanticweb.com/OntoRxn#isSpeciesOf> a owl:ObjectProperty;
  rdfs:comment "Links a given chemical entity in the reaction network to the stage(s) in which it is contained."@en;
  rdfs:label "is species of" .

<http://www.semanticweb.com/OntoRxn#isTSOf> a owl:ObjectProperty;
  rdfs:comment "Links the stage corresponding to a transition state in the reaction network to the reaction step it participates in."@en;
  rdfs:label "is TS of" .

<http://www.semanticweb.com/OntoRxn#toSpecies> a owl:ObjectProperty;
  rdfs:domain <http://www.semanticweb.com/OntoRxn#StoichReference>;
  rdfs:range <http://www.semanticweb.com/OntoRxn#ChemSpecies>;
  rdfs:comment "Links a StoichReference with the corresponding ChemSpecies, to complete the mapping of the NetworkStage";
  rdfs:label "to species" .

<http://www.theworldavatar.com/ontology/ontocompchem/ontocompchem.owl#hasEnvironment>
  rdfs:domain <http://www.theworldavatar.com/ontology/ontocompchem/ontocompchem.owl#BaseCalculation> .

<http://www.theworldavatar.com/ontology/ontocompchem/ontocompchem.owl#hasInitialization>
  rdfs:domain <http://www.theworldavatar.com/ontology/ontocompchem/ontocompchem.owl#BaseCalculation> .

<http://www.theworldavatar.com/ontology/ontocompchem/ontocompchem.owl#hasUniqueSpecies>
  rdfs:domain <http://www.theworldavatar.com/ontology/ontocompchem/ontocompchem.owl#BaseCalculation> .

<http://www.semanticweb.com/OntoRxn#hasAnnotation> a owl:DatatypeProperty;
  rdfs:range xsd:string;
  rdfs:comment "Property defining string annotations"@en;
  rdfs:label "has annotation" .

<http://www.semanticweb.com/OntoRxn#hasInChI> a owl:DatatypeProperty;
  rdfs:domain <http://www.semanticweb.com/OntoRxn#ChemSpecies>, <http://www.semanticweb.com/OntoRxn#CompCalculation>;
  rdfs:label "has InChI" .

<http://www.semanticweb.com/OntoRxn#hasMolecularFormula> a owl:DatatypeProperty;
  rdfs:domain _:443e9;
  rdfs:label "has molecular formula" .

_:443e9 a owl:Class;
  owl:unionOf _:443f9 .

_:443f9 rdf:first <http://www.semanticweb.com/OntoRxn#ChemSpecies>;
  rdf:rest _:44409 .

_:44409 rdf:first <http://www.semanticweb.com/OntoRxn#CompCalculation>;
  rdf:rest rdf:nil .

<http://www.semanticweb.com/OntoRxn#hasSolvent> a owl:DatatypeProperty, owl:FunctionalProperty;
  rdfs:domain <http://www.semanticweb.com/OntoRxn#CompCalculation>;
  rdfs:range xsd:string;
  rdfs:comment "Property defining the solvent modelled for a calculation."@en;
  rdfs:label "has solvent" .

<http://www.semanticweb.com/OntoRxn#hasStgSetIdentifier> a owl:DatatypeProperty;
  rdfs:domain <http://www.semanticweb.com/OntoRxn#ChemSpecies>;
  rdfs:range xsd:string;
  rdfs:comment "Associates an identifier depending on the NetworkStage to which the ChemSpecies is related, to map chemically related mechanisms mapped to different chemical entities" .

<http://www.semanticweb.com/OntoRxn#hasSymmetryNumber> a owl:DatatypeProperty;
  rdfs:domain <http://www.semanticweb.com/OntoRxn#CompCalculation>;
  rdfs:range xsd:integer .

<http://www.semanticweb.com/OntoRxn#hasXYZGeometry> a owl:DatatypeProperty;
  rdfs:domain <http://www.semanticweb.com/OntoRxn#CompCalculation>;
  rdfs:range xsd:string;
  rdfs:comment "Property defining the string corresponding to the XYZ coordinates of a calculation."@en;
  rdfs:label "has XYZ geometry" .

<http://purl.obolibrary.org/obo/MOP_0000543> a owl:Class .

<http://purl.org/gc/VectorValue> a owl:Class;
  rdfs:subClassOf <http://purl.org/gc/Value> .

<http://www.semanticweb.com/OntoRxn#ChemSpecies> a owl:Class;
  rdfs:subClassOf owl:Thing;
  rdfs:comment "Individual molecular entity participating at some point of a reaction network."@en;
  rdfs:label "chemical species" .

<http://www.semanticweb.com/OntoRxn#CompCalculation> a owl:Class;
  owl:equivalentClass <http://www.theworldavatar.com/ontology/ontocompchem/ontocompchem.owl#BaseCalculation>;
  rdfs:subClassOf owl:Thing;
  rdfs:comment "Collection of computational data from an electronic structure calculation."@en;
  rdfs:label "computational calculation" .

<http://www.semanticweb.com/OntoRxn#NetworkStage> a owl:Class;
  rdfs:subClassOf owl:Thing, _:44419;
  rdfs:comment "Collection of structures that must be combined to define a point in a reaction network, so as the corresponding energy of the molecule set matches the chosen reference state."@en;
  rdfs:label "network stage" .

_:44419 a owl:Restriction;
  owl:onProperty <http://www.semanticweb.com/OntoRxn#hasSpecies>;
  owl:minQualifiedCardinality "1"^^xsd:nonNegativeInteger;
  owl:onClass <http://www.semanticweb.com/OntoRxn#ChemSpecies> .

<http://www.semanticweb.com/OntoRxn#ReactionStep> a owl:Class;
  rdfs:subClassOf owl:Thing, _:44429;
  rdfs:comment "Non-directed step in a reaction network containing two intermediates and (possibly) the corresponding transition state between them."@en;
  rdfs:label "reaction step" .

_:44429 a owl:Restriction;
  owl:onProperty <http://www.semanticweb.com/OntoRxn#hasNode>;
  owl:qualifiedCardinality "2"^^xsd:nonNegativeInteger;
  owl:onClass <http://www.semanticweb.com/OntoRxn#NetworkStage> .

<http://www.semanticweb.com/OntoRxn#StoichReference> a owl:Class;
  rdfs:comment "Stoichiometry of a given stage related to a given species";
  rdfs:label "stoichiometry reference" .

<http://www.semanticweb.com/OntoRxn#ThermoCondition> a owl:Class;
  rdfs:subClassOf <http://purl.org/gc/AuxiliaryConcept>;
  rdfs:comment "A class representing the thermodynamic conditions for a calculation";
  rdfs:label "thermodynamic condition" .

<http://www.theworldavatar.com/ontology/ontocompchem/ontocompchem.owl#BaseCalculation>
  a owl:Class;
  rdfs:comment "General class for computational chemistry calculations";
  rdfs:label "base calculation" .

<http://www.theworldavatar.com/ontology/ontocompchem/ontocompchem.owl#GaussianCalculation>
  rdfs:subClassOf <http://www.theworldavatar.com/ontology/ontocompchem/ontocompchem.owl#BaseCalculation> .

<http://www.theworldavatar.com/ontology/ontocompchem/ontocompchem.owl#GenericCalculation>
  a owl:Class;
  rdfs:subClassOf <http://www.theworldavatar.com/ontology/ontocompchem/ontocompchem.owl#BaseCalculation>;
  rdfs:comment "Calculations performed by unspecified software.";
  rdfs:label "generic calculation" .