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CrystalCMP : automatic comparison of molecular structures
Author(s) -
Rohlíček Jan,
Skořepová Eliška
Publication year - 2020
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576720003787
Subject(s) - computer science , set (abstract data type) , identification (biology) , selection (genetic algorithm) , data mining , software , key (lock) , algorithm , fragment (logic) , root mean square , artificial intelligence , physics , programming language , operating system , botany , quantum mechanics , biology
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.