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

Ioan Motoc, G. R. Marshall, R. A. Dammkoehler, J. Labanowski

Research output: Contribution to journalArticlepeer-review

16 Scopus citations


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 non-overlapping van der Waals volumes of the molecules α and β superimposed according to appropriate criteria.

Original languageEnglish
Pages (from-to)1108-1113
Number of pages6
JournalZeitschrift fur Naturforschung - Section A Journal of Physical Sciences
Issue number11
StatePublished - Nov 1 1985


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