MOLECULAR-STRUCTURES OF ORGANOELEMENT COMPOUNDS AND THEIR REPRESENTATION AS LABELED MOLECULAR HYPERGRAPHS

Representation of molecular structures of organoelement compounds as h ypergraphs with different degrees of detailing and different types of labels is considered. Rr opposed to the graph model, the hypergraph mo del contains not only ordinary edges connecting pairs of vertices and corresponding to ordinary covalent bonds but also hyperedges, each con necting more than two vertices and corresponding to delocalized multic enter bonds. Symbolic, numerical, and structural labels are proposed a s labels of hypergraph vertices and edges. Structural labels involve s ubstitutions and transformations on the sets of vertices and edges of a hypergraph. Choosing a method of representation is determined by con ditions of a particular problem.