Abstract
Eight series of molecular structures represented by molecular hypergraphs and molecular graphs are considered. A comparative analysis is performed for 23 integral topological and information theoretical indices for the graph and hypergraph models. For each series, the sensitivity is studied on both models, correlations are established for indices inside the models, and indices not correlating with each other are found. The results of this analysis showed that the sensitivity of most indices is higher in the hypergraph model. The total number of noncorrelated indices also increases in the latter model.
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Translated fromZhurnal Struktumoi Khimii, Vol. 39, No. 6, pp. 1163–1171, November–December, 1998.
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Konstantinova, E.V., Skoroboratov, V.A. Graph and hypergraph models of molecular structure: A comparative analysis of indices. J Struct Chem 39, 958–966 (1998). https://doi.org/10.1007/BF02903615
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DOI: https://doi.org/10.1007/BF02903615