CrystalCMP: automatic comparison of molecular structures.

Journal of Applied Crystallography
Jan Rohlíček, Eliška Skořepová

Abstract

This article describes new developments in the CrystalCMP software. In particular, an automatic procedure for comparison of molecular packing is presented. The key components are an automated procedure for fragment selection and the replacement of the angle calculation by root-mean-square deviation of atomic positions. The procedure was tested on a large data set taken from the Cambridge Structural Database (CSD) and the results of all the comparisons were saved as an HTML page, which is freely available on the web. The analysis of the results allowed estimation of the threshold for identification of identical packing and allowed duplicates and entries with potentially incorrect space groups to be found in the CSD.

References

Mar 16, 2004·Acta Crystallographica. Section B, Structural Science·Richard E Marsh
Jan 22, 2005·Acta Crystallographica. Section B, Structural Science·E L WillighagenL M C Buydens
Aug 20, 2010·Acta Crystallographica. Section A, Foundations of Crystallography·Mario Valle, Artem R Oganov
Oct 11, 2011·Journal of Cheminformatics·Noel M O'BoyleGeoffrey R Hutchison
Apr 18, 2014·Chemistry : a European Journal·Hilke WolfDietmar Stalke
Apr 7, 2016·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Colin R GroomSuzanna C Ward
Apr 23, 2016·Physical Chemistry Chemical Physics : PCCP·Sandip DeMichele Ceriotti

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