Molecular Symmetry and Specialization of Atomic Connectivity by Class-based Reasoning of Chemical Structure

Chemical biology and drug discovery seek to uncover the relationship between chemical structure and function. In the context of the emerging life science semantic web, we have previously investigated multiple strategies for the representation and reasoning of chemical structure, functional groups and chemical attributes using RDF, OWL, SWRL and so-called Description Graphs. Here, we continue our investigation on the representation of molecular structure using class-based approach to infer molecular symmetry and specialization of atomic connectivity. This work provides new design patterns towards representing and reasoning about structured objects.