Rapid evaluation of shape similarity using Gaussian functions

An analytic technique for the comparison of molecular shape is presented. The new procedure fits Gaussian functions to the ST03G atomic orbital derived electron density functions of different atom types. The Gaussian functions are then used analytically within the Carbo similarity index. Similarity results produced by these functions are evaluated rapidly (2 or 3 orders of magnitude faster than the previous grid-based evaluation technique), greatly enhancing the potential flexibility of these calculations.

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