Novel Shape Descriptors for Molecular Graphs

  • Milan Randic
  • Published 2001 in
    Journal of Chemical Information and Computer…

Abstract

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… (More)
DOI: 10.1021/ci0001031

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