CrystalCMP: automatic comparison of molecular structures

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F20%3A00533258" target="_blank" >RIV/68378271:_____/20:00533258 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1107/S1600576720003787" target="_blank" >https://doi.org/10.1107/S1600576720003787</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1107/S1600576720003787" target="_blank" >10.1107/S1600576720003787</a>

Result language
angličtina
Original language name
CrystalCMP: automatic comparison of molecular structures
Original language description
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.n
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
<a href="/en/project/LO1603" target="_blank" >LO1603: Centre of Technology and Advanced Structure Analysis of Materials with Application Impact</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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