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New software for statistical analysis of Cambridge Structural Database data
Author(s) -
Sykes Richard A.,
McCabe Patrick,
Allen Frank H.,
Battle Gary M.,
Bruno Ian J.,
Wood Peter A.
Publication year - 2011
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/s0021889811014622
Subject(s) - database , computer science , software , statistical analysis , programming language , statistics , mathematics
A collection of new software tools is presented for the analysis of geometrical, chemical and crystallographic data from the Cambridge Structural Database (CSD). This software supersedes the program Vista . The new functionality is integrated into the program Mercury in order to provide statistical, charting and plotting options alongside three‐dimensional structural visualization and analysis. The integration also permits immediate access to other information about specific CSD entries through the Mercury framework, a common requirement in CSD data analyses. In addition, the new software includes a range of more advanced features focused towards structural analysis such as principal components analysis, cone‐angle correction in hydrogen‐bond analyses and the ability to deal with topological symmetry that may be exhibited in molecular search fragments.