http://ontologydesignpatterns.org/api.php?action=feedcontributions&feedformat=atom&user=MichelDumontier 2026-05-25T05:44:03Z User contributions MediaWiki 1.25.6 http://ontologydesignpatterns.org/index.php?title=Ontology:Chemical_Compound_and_Chemical_Functional_Group_Ontology&diff=6841 2010-02-17T23:33:03Z

<p>MichelDumontier: </p> <hr /> <div>{{Ontology<br /> |Name=Chemical Compound and Functional Groups<br /> |OntologyOrganization=Carleton University - Dumontier Lab<br /> |OntologyAuthor=Michel Dumontier<br /> |Description=A set of OWL ontologies for the classification of compounds based on the presence of functional groups, which are described in terms of atoms and their connectivity.<br /> |SubmittedBy=MichelDumontier<br /> |OntologyPurpose=Chemical classification is critically important in chemistry and in drug discovery. The purpose of the ontology is to classify compounds. It demonstrates how we can use an OWL reasoner over a chemical knowledge base to classify compounds based on the description of their chemical structure.<br /> <br /> For instance, the ontology can be used to classify ethanol as an alcohol because ethanol contains a set of carbon, oxygen and hydrogen atoms that are connected in such a way that on reasoning, it is discovered to contain a hydroxyl group (R-O-H) which is a necessary and sufficient condition to be a kind of alcohol.<br /> |OWLImplementation=http://ontology.dumontierlab.com/organic-compound-complex<br /> |LongDescription=Functional groups are described by patterns of atomic connectivity which exhibit characteristic chemical reactivity in compounds that contain them. Being able to identify such compounds is important to both synthetic and medicinal chemistry and for drug discovery.<br /> This collection of OWL ontologies makes possible the classification of compounds based on the presence of acyclic functional groups using an OWL reasoner. The presence of functional group is inferred from the chemical structure, defined in terms of atoms and the bonds they share.<br /> |Justification=Each compound and chemical functional group can be fully described (e.g. in terms of necessary and sufficient conditions) using lower granular terms (e.g. a compound is defined in terms of its functional groups, functional groups are defined in terms of atoms).<br /> |CompetencyQuestion=Q. What kind of compound is Ethanol? Ethanol is an Alcohol.<br /> |OntologyDomain=Chemistry, Pharmaceutical<br /> |Scenario=structure classification<br /> |KnownIssues=computationally expensive<br /> |OntologyLicensing=creative-commons - by attribution<br /> |WebReference=http://dumontierlab.com/index.php?page=ontologies<br /> |OtherReference=http://dumontierlab.com/pdf/2007_OWLED_CFG.pdf<br /> }}</div>

MichelDumontier http://ontologydesignpatterns.org/index.php?title=Ontology:Chemical_Compound_and_Chemical_Functional_Group_Ontology&diff=6840 2010-02-17T23:31:24Z

<p>MichelDumontier: </p> <hr /> <div>{{Ontology<br /> |Name=Chemical Compound and Functional Groups<br /> |OntologyOrganization=Carleton University :: Dumontier Lab<br /> |OntologyAuthor=Michel Dumontier<br /> |Description=A set of OWL ontologies for the classification of compounds based on the presence of functional groups, which are described in terms of atoms and their connectivity.<br /> |SubmittedBy=MichelDumontier<br /> |OntologyPurpose=Chemical classification is critically important in chemistry and in drug discovery. The purpose of the ontology is to classify compounds. It demonstrates how we can use an OWL reasoner over a chemical knowledge base to classify compounds based on the description of their chemical structure.<br /> <br /> For instance, the ontology can be used to classify ethanol as an alcohol because ethanol contains a set of carbon, oxygen and hydrogen atoms that are connected in such a way that on reasoning, it is discovered to contain a hydroxyl group (R-O-H) which is a necessary and sufficient condition to be a kind of alcohol.<br /> <br /> |OWLImplementation=http://ontology.dumontierlab.com/organic-compound-complex<br /> |LongDescription=Functional groups are described by patterns of atomic connectivity which exhibit characteristic chemical reactivity in compounds that contain them. Being able to identify such compounds is important to both synthetic and medicinal chemistry and for drug discovery. <br /> <br /> This collection of OWL ontologies makes possible the classification of compounds based on the presence of acyclic functional groups using an OWL reasoner. The presence of functional group is inferred from the chemical structure, defined in terms of atoms and the bonds they share. <br /> |Justification=Each compound and chemical functional group can be fully described (e.g. in terms of necessary and sufficient conditions) using lower granular terms (e.g. a compound is defined in terms of its functional groups, functional groups are defined in terms of atoms). <br /> |CompetencyQuestion=Q. What kind of compound is Ethanol? Ethanol is an Alcohol.<br /> <br /> |OntologyDomain=Chemistry, Pharmaceutical<br /> |Scenario=structure classification<br /> |KnownIssues=computationally expensive<br /> |OntologyLicensing=creative-commons - by attribution<br /> |WebReference=http://dumontierlab.com/index.php?page=ontologies<br /> |OtherReference=http://dumontierlab.com/pdf/2007_OWLED_CFG.pdf<br /> }}</div>

MichelDumontier http://ontologydesignpatterns.org/index.php?title=Ontology:Chemical_Compound_and_Chemical_Functional_Group_Ontology&diff=6839 2010-02-17T23:01:54Z

<p>MichelDumontier: </p> <hr /> <div>{{Ontology<br /> |Name=Chemical Compound and Chemical Functional Group Ontology<br /> |OntologyOrganization=Carleton University :: Dumontier Lab<br /> |OntologyAuthor=Michel Dumontier<br /> |Description=The ontology contains classes of chemical compounds and chemical functional groups. Chemical compounds are fully defined in terms of functional groups.<br /> |SubmittedBy=MichelDumontier<br /> |OntologyPurpose=An ontology to classify chemical compounds based on the presence of chemical functional groups.<br /> |OWLImplementation=http://ontology.dumontierlab.com/organic-compound-complex<br /> |LongDescription=Functional groups describe the semantics of chemical reactivity in terms of atoms and their connectivity, which exhibit characteristic chemical behavior when present in a compound. This OWL-DL ontology can be used for the classification of chemical compounds based on the presence of chemical functional groups. We highlight the capabilities and limitations OWL 1.0 and the proposed OWL 1.1 in terms of our domain requirements. We also illustrate how cyclic structures may be identified from SWRL rules and suggest extensions for reasoners to achieve this objective. This work represents a preliminary step towards describing, reasoning and querying about structure and function of molecules.<br /> |Justification=stub<br /> |OntologyDomain=Chemistry, Pharmaceutical<br /> |Scenario=structure classification<br /> |KnownIssues=computationally expensive<br /> |OntologyLicensing=creative-commons - by attribution<br /> |WebReference=http://dumontierlab.com/index.php?page=ontologies<br /> |OtherReference=http://dumontierlab.com/pdf/2007_OWLED_CFG.pdf<br /> }}</div>

MichelDumontier http://ontologydesignpatterns.org/index.php?title=Ontology:Chemical_Compound_and_Chemical_Functional_Group_Ontology&diff=6838 2010-02-17T23:01:23Z

<p>MichelDumontier: New page: {{Ontology |Name=Chemical Compound and Chemical Functional Group Ontology |OntologyOrganization=Carleton University :: Dumontier Lab |OntologyAuthor=Michel Dumontier |Description=The ontol...</p> <hr /> <div>{{Ontology<br /> |Name=Chemical Compound and Chemical Functional Group Ontology<br /> |OntologyOrganization=Carleton University :: Dumontier Lab<br /> |OntologyAuthor=Michel Dumontier<br /> |Description=The ontology contains classes of chemical compounds and chemical functional groups. Chemical compounds are fully defined in terms of functional groups.<br /> |SubmittedBy=MichelDumontier<br /> |OntologyPurpose=An ontology to classify chemical compounds based on the presence of chemical functional groups.<br /> |OWLImplementation=http://ontology.dumontierlab.com/organic-compound-complex<br /> |LongDescription=Functional groups describe the semantics of chemical reactivity in terms of atoms and their connectivity, which exhibit characteristic chemical behavior when present in a compound. This OWL-DL ontology can be used for the classification of chemical compounds based on the presence of chemical functional groups. We highlight the capabilities and limitations OWL 1.0 and the proposed OWL 1.1 in terms of our domain requirements. We also illustrate how cyclic structures may be identified from SWRL rules and suggest extensions for reasoners to achieve this objective. This work represents a preliminary step towards describing, reasoning and querying about structure and function of molecules.<br /> |Justification=stub<br /> |Domain=Pharmaceutical<br /> |Scenario=structure classification<br /> |KnownIssues=computationally expensive<br /> |OntologyLicensing=creative-commons - by attribution<br /> |WebReference=http://dumontierlab.com/index.php?page=ontologies<br /> |OtherReference=http://dumontierlab.com/pdf/2007_OWLED_CFG.pdf<br /> }}</div>

MichelDumontier http://ontologydesignpatterns.org/index.php?title=Community:Planning&diff=6837 2010-02-17T23:00:16Z

<p>MichelDumontier: New page: {{Domain Template |Name=Planning |Description=The planning domain }} {{List of CPs of this domain}}</p> <hr /> <div>{{Domain Template<br /> |Name=Planning<br /> |Description=The planning domain<br /> }}<br /> {{List of CPs of this domain}}</div>

MichelDumontier