Abstract
A method is developed for the calculation of a new 3D descriptor of molecular structure, which is the fractal dimension of the histogram of interatomic distances serving as a measure of the structure complexity in the geometric aspect. The new descriptor was found to depend mainly on three factors: the number of atoms in a molecule, the number of bars in the histogram, and the point symmetry group. The fractal dimension of the histogram of interatomic distances was found to be of a very specific character.
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Original Russian Text © V.A. Grigor’ev, O.A. Raevskii, 2011, published in Zhurnal Obshchei Khimii, 2011, Vol. 81, No. 3, pp. 353–359.
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Grigor’ev, V.A., Raevskii, O.A. Fractal dimension of the interatomic distance histogram: New 3D descriptor of molecular structure. Russ J Gen Chem 81, 449–455 (2011). https://doi.org/10.1134/S1070363211030017
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DOI: https://doi.org/10.1134/S1070363211030017