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Conference publicationsAbstractsXXII conferenceGraph models and hypergraph models of hydrocarbon molecules: comparative analysisRussia, Moscow, 119571, prospect Vernadskogo, 86, room M-112 1 pp. (accepted)Computer chemistry is a field of science appearing at the junction of chemistry, mathematics and informatics. The based tasks of computer chemistry are, in particular, the problems of computer generation of all possible chemical reactions between given reagents, building the structure-property models and estimating the properties of chemical compounds using these models, computer construction of chemical structures with prescribed properties, etc. However for the solution of these problems some mathematical representation of chemical structures is need. For this reason in computer chemistry there are also some special tasks concerning the elaboration and investigation of mathematical models of chemical compounds, development of different algorithms (combinatorial, optimization and others) working with these models. The most widely used approach to description of molecular structure is based on its representation as a graph with vertices and edges corresponding to atoms and bonds of molecule. For description of molecular structures the hypergraphs were also used, but in these investigations only compounds with non-classical structure were considered. For description of compounds with classical structure the hypergraphs were not used. It should be noted that the number of works devoted to application of hypergraphs in chemistry is very little (in comparison with the number of works, concerning the application of graphs in chemistry). In the present work a new form of representation of structures of saturated hydrocarbons as hypergraphs of special kind is suggested. The comparison of traditional graph model and suggested hypergraph model using definite quantitative criteria related to some tasks of computer chemistry is made. For these investigations some different sets of hydrocarbons, presented by their structural formulae, are used. It is shown, that in all cases in accordance with used criteria the hypergraph model is better than the graph model. Besides, a number of structure-property relationships on the base of invariants of suggested hypergraphs are obtained.
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