COMPUTER-ASSISTED STRUCTURE GENERATION FROM A GROSS FORMULA .5. TOWARD THE SOLUTION OF THE ISOMORPHISM-PROBLEM IN GENERATION OF CHEMICAL GRAPHS - GENERATION OF BENZENOID HYDROCARBONS

A novel approach to the treatment of the isomorphism problem in generation of chemical graphs (structures) is discussed. It is based on the presumption that the isomorphic structures are the result of permutations of equivalent substructure units: atoms, fragments, etc. To avoid such permutations, a hierarchical generation scheme has been developed. One of the aims of this paper is to show how this approach can be reduced to the particular case of generation of benzenoid compounds.