Application of hypergraph theory in chemistry

Abstract

We investigate hypergraphs as mathematical model for representation of nonclassical molecular structures with polycentric delocalized bonds. The questions of identification and canonical coding of molecular hypergraphs are considered. In order to recognize isomorphic hypergraphs, the canonical forms of incidence matrices are to be found. The algorithm for construction of canonical incidence matrix of hypergraph is proposed. Some chemical problems dealing with the hypergraph theory are discussed. © 2001 Elsevier Science B.V. All rights reserved.