New software for statistical analysis of Cambridge Structural Database data. 2011

Richard A Sykes, and Patrick McCabe, and Frank H Allen, and Gary M Battle, and Ian J Bruno, and Peter A Wood
Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.

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.

UI MeSH Term Description Entries

Related Publications

Richard A Sykes, and Patrick McCabe, and Frank H Allen, and Gary M Battle, and Ian J Bruno, and Peter A Wood
June 2002, Acta crystallographica. Section B, Structural science,
Richard A Sykes, and Patrick McCabe, and Frank H Allen, and Gary M Battle, and Ian J Bruno, and Peter A Wood
April 2016, Acta crystallographica Section B, Structural science, crystal engineering and materials,
Richard A Sykes, and Patrick McCabe, and Frank H Allen, and Gary M Battle, and Ian J Bruno, and Peter A Wood
November 2022, Chemical science,
Richard A Sykes, and Patrick McCabe, and Frank H Allen, and Gary M Battle, and Ian J Bruno, and Peter A Wood
October 2005, Acta crystallographica. Section B, Structural science,
Richard A Sykes, and Patrick McCabe, and Frank H Allen, and Gary M Battle, and Ian J Bruno, and Peter A Wood
March 2024, Structural dynamics (Melville, N.Y.),
Richard A Sykes, and Patrick McCabe, and Frank H Allen, and Gary M Battle, and Ian J Bruno, and Peter A Wood
January 2023, IUCrJ,
Richard A Sykes, and Patrick McCabe, and Frank H Allen, and Gary M Battle, and Ian J Bruno, and Peter A Wood
May 2024, Chemosphere,
Richard A Sykes, and Patrick McCabe, and Frank H Allen, and Gary M Battle, and Ian J Bruno, and Peter A Wood
March 2017, Scientific reports,
Richard A Sykes, and Patrick McCabe, and Frank H Allen, and Gary M Battle, and Ian J Bruno, and Peter A Wood
June 2002, Acta crystallographica. Section D, Biological crystallography,
Richard A Sykes, and Patrick McCabe, and Frank H Allen, and Gary M Battle, and Ian J Bruno, and Peter A Wood
October 2004, Chemical Society reviews,
Copied contents to your clipboard!