Molecular structures of organoelement compounds and their representation as labeled molecular hypergraphs

Representation of molecular structures of organoelement compounds as hypergraphs with different degrees of detailing and different types of labels is considered. As opposed to the graph model, the hypergraph model contains not only ordinary edges connecting pairs of vertices and corresponding to ordinary covalent bonds but also hyperedges, each connecting more than two vertices and corresponding to delocalized multicenter bonds. Symbolic, numerical, and structural labels are proposed as labels of hypergraph vertices and edges. Structural labels involve substitutions and transformations on the sets of vertices and edges of a hypergraph. Choosing a method of representation is determined by conditions of a particular problem.