CrystalCMP : automatic comparison of molecular structures
© International Union of Crystallography 2020.
| Veröffentlicht in: | Journal of applied crystallography. - 1998. - 53(2020), Pt 3 vom: 01. Juni, Seite 841-847 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2020
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| Zugriff auf das übergeordnete Werk: | Journal of applied crystallography |
| Schlagworte: | Journal Article comparisons fragment selections molecular packing similarity |
| Zusammenfassung: | © International Union of Crystallography 2020. 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 |
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| Beschreibung: | Date Revised 11.11.2023 published: Electronic-eCollection Citation Status PubMed-not-MEDLINE |
| ISSN: | 0021-8898 |
| DOI: | 10.1107/S1600576720003787 |