engleski

On characterization of molecular complexity

We put forward a novel index of molecular complexity, delta, taking into account the symmetry of a molecular graph and the specificity of structural components considered. The xi index is defined as the sum of augmented valences of all mutually nonequivalent vertices in a molecular graph. The augmented valence of a vertex in a graph is the sum of its valence and valences of all neighboring vertices with the weight 1/2(d) depending on the distance, d, from the vertex. The xi index is examined on the set of octane isomers and some special classes of graphs. It is also compared with a certain number of alternative complexity measures considered in the literature.

molecule; complexity; symmetry; graph

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