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The extent of the relationship between the graph-theoretical and the geometrical shape coefficients of chemical-compounds

Bath, P.A., Poirrette, A.R. and Willett, P. (1995) The extent of the relationship between the graph-theoretical and the geometrical shape coefficients of chemical-compounds. Journal of Chemical Information and Computer Sciences, 35 (4). pp. 714-716. ISSN 0095-2338

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Abstract

It has been suggested that the radius-diameter diagram provides an effective characterization of the graphtheoretical and the geometric shapes of molecules and that these two types of shape are correlated with each other. This paper reports an analysis of 25 332 organic molecules from the Cambridge Structural Database and shows that there is only a low degree of correlation between the two shape measures, even for sets of structures that have minimal conformational flexibility.

Item Type: Article
Academic Units: The University of Sheffield > Faculty of Social Sciences (Sheffield) > Information School (Sheffield)
Depositing User: Information Studies
Date Deposited: 13 Aug 2009 11:20
Last Modified: 17 Aug 2009 11:08
Published Version: http://dx.doi.org/10.1021/ci00026a007
Status: Published
Publisher: American Chemical Society
Refereed: Yes
Identification Number: 10.1021/ci00026a007
URI: http://eprints.whiterose.ac.uk/id/eprint/9109

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