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  • Novel shape descriptors for molecular graphs
    Randić, Milan
    We report on novel graph theoretical indices which are sensitive to the shapes of molecular graphs. In contrast to the Kier's kappa shape indices which were based on a comparison of a molecular graph ... with graphs representing the extreme shapes, the linear graph and the "star" graph, the new shape indices are obtained by considering for all atoms the number of paths and the number of walks within a graph and then making the quotients of the number of paths and the number of walks the same length. The new shape indices show much higher discrimination among isomers when compared to the kappa shape indices. We report the new shape indices for smaller alkanes and several cyclic structures and illustrate their use in structure-property correlations.The new indices offer regressions of high quality for diverse physicochemical properties of octanes. They also have lead to a novel classification of physicochemical properties of alkanes.
    Vir: Journal of chemical information and computer sciences. - ISSN 0095-2338 (Vol. 41, no. 3, 2001, str. 607-613)
    Vrsta gradiva - članek, sestavni del
    Leto - 2001
    Jezik - angleški
    COBISS.SI-ID - 2464026

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