Molecular Shape Descriptors. 1. Three-Dimensional Molecular Shape Descriptor

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Abstract
The paper presents and illustrates a method which uses numerical integration of the van der Waals envelope(s) to calculate with desired accuracy the molecular van der Waals volume and the three-dimensional molecular shape descriptor defined as the twin-number [OV(α, β); NOV(β, α), where OV and NOV represent the overlapping and, respectively, the nonoverlapping van der Waals volumes of the molecules α and ß superimposed according to appropriate criteria.