Describing Chemical Functional Groups in OWL-DL for the Classification of Chemical Compounds

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. In this paper, we take a first step towards designing an OWL-DL ontology of functional groups for the classification of chemical compounds. 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.