An abstract representation for molecular graphs

Abstract

The design of a synthesis strategy in Organic Chemistry rests on the perception of the target molecule. This one has to be perceived from several viewpoints: topology, stereochemistry, functionality... We propose an abstract representation of molecules which describes the topological viewpoint (cycles, carbon chains and their structural relationships). This representation is based on a polynomial algorithm that computes the set of relevant cycles in the molecular graph. This set is equal to the union of all the minimum cycle bases of the graph. The abstract representation is integrated in RESYN, a system for computer-aided organic synthesis planning.