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VERSION:2.0
PRODID:-//University of Liverpool Computer Science Seminar System//v2//EN
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DTSTAMP:20260921T211313Z
UID:Seminar-MIF-1390@lxserverM.csc.liv.ac.uk
ORGANIZER:CN=Othon Michail:MAILTO:Othon.Michail@liverpool.ac.uk
DTSTART:20220610T140000
DTEND:20220610T150000
SUMMARY:MIF Series
DESCRIPTION:Jan Rohlíček: CrystalCMP : automatic comparison of molecular structures.\n\nThis 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\nhttps://www.csc.liv.ac.uk/research/seminars/abstract.php?id=1390
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