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|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. | |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. | ||
|Justification=stub | |Justification=stub | ||
| − | | | + | |OntologyDomain=Chemistry, Pharmaceutical |
|Scenario=structure classification | |Scenario=structure classification | ||
|KnownIssues=computationally expensive | |KnownIssues=computationally expensive | ||
Return to Catalogue of Exemplary Ontologies
| Name: | Chemical Compound and Chemical Functional Group Ontology |
|---|---|
| Description: | The ontology contains classes of chemical compounds and chemical functional groups. Chemical compounds are fully defined in terms of functional groups. |
| Purpose: | An ontology to classify chemical compounds based on the presence of chemical functional groups. |
| Organization(s): | Carleton University :: Dumontier Lab |
| Author(s): | Michel Dumontier |
| Justification | stub |
| Recommended by: | |
| Submitted by: | MichelDumontier |
| Competency Questions: | |
| Domains: | Chemistry, Pharmaceutical |
| Scenario: | structure classification |
| Known issues: | computationally expensive |
| OntologyURI: | 1 (0) |
| Licensing: | creative-commons - by attribution |
| Web references: | http://dumontierlab.com/index.php?page=ontologies |
| Other references: | http://dumontierlab.com/pdf/2007_OWLED_CFG.pdf |
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.
'Ontology Design Patterns'