Molecular Shape Descriptors . 1 . Three - Dimensional Molecular Shape Descriptor
نویسنده
چکیده
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(a, /?); NOV(/?, a)], where OV and NOV represent the overlapping and, respectively, the nonoverlapping van der Waals volumes of the molecules x and ß superimposed according to appropriate criteria.
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