CrystalCMP: automatic comparison of molecular structures.
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ABSTRACT:
SUBMITTER: Rohlicek J
PROVIDER: S-EPMC7312150 | biostudies-literature | 2020 Jun
REPOSITORIES: biostudies-literature
Publications
<i>CrystalCMP</i>: automatic comparison of molecular structures.
Rohlíček Jan J Skořepová Eliška E
Journal of applied crystallography 20200423 Pt 3
This article describes new developments in the <i>CrystalCMP</i> 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 ...[more]
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