Ontology:Chemical Compound and Chemical Functional Group Ontology
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Ontology Overview
| 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): | 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: |
(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 |
Long Description
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.
