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New software for statistical analysis of Cambridge Structural Database data

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,...

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Autores principales: Sykes, Richard A., McCabe, Patrick, Allen, Frank H., Battle, Gary M., Bruno, Ian J., Wood, Peter A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3246811/
https://www.ncbi.nlm.nih.gov/pubmed/22477784
http://dx.doi.org/10.1107/S0021889811014622
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author Sykes, Richard A.
McCabe, Patrick
Allen, Frank H.
Battle, Gary M.
Bruno, Ian J.
Wood, Peter A.
author_facet Sykes, Richard A.
McCabe, Patrick
Allen, Frank H.
Battle, Gary M.
Bruno, Ian J.
Wood, Peter A.
author_sort Sykes, Richard A.
collection PubMed
description 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.
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spelling pubmed-32468112012-01-06 New software for statistical analysis of Cambridge Structural Database data Sykes, Richard A. McCabe, Patrick Allen, Frank H. Battle, Gary M. Bruno, Ian J. Wood, Peter A. J Appl Crystallogr Computer Programs 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. International Union of Crystallography 2011-08-01 2011-06-08 /pmc/articles/PMC3246811/ /pubmed/22477784 http://dx.doi.org/10.1107/S0021889811014622 Text en © Richard A. Sykes et al. 2011 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Computer Programs
Sykes, Richard A.
McCabe, Patrick
Allen, Frank H.
Battle, Gary M.
Bruno, Ian J.
Wood, Peter A.
New software for statistical analysis of Cambridge Structural Database data
title New software for statistical analysis of Cambridge Structural Database data
title_full New software for statistical analysis of Cambridge Structural Database data
title_fullStr New software for statistical analysis of Cambridge Structural Database data
title_full_unstemmed New software for statistical analysis of Cambridge Structural Database data
title_short New software for statistical analysis of Cambridge Structural Database data
title_sort new software for statistical analysis of cambridge structural database data
topic Computer Programs
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3246811/
https://www.ncbi.nlm.nih.gov/pubmed/22477784
http://dx.doi.org/10.1107/S0021889811014622
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