engleski

Novel Degree-based Molecular Descriptors with Increased Discriminating Power

In the present study we investigate some general problems concerning the degeneracy of widely used topological indices (graph invariants), and we propose a novel family of molecular desriptors characterized by a decreased degeneracy level. A special feature of topological indices of novel type is that they take into account the degrees of vertices on increasing distances from a single vertex. According to the comparative tests performed on samples of isospectral graphs and of graphs of small diameter, the new descriptors are judged to be more efficient for discriminating between topological structures of molecular graphs than several traditional molecular indices.

Zagreb indices; pseudo-regular graphs; QSAR/QSPR studies

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