New software for statistical analysis of Cambridge Structural Database data
| Autor: | Gary M. Battle, Frank H. Allen, Patrick McCabe, Richard A. Sykes, Ian J. Bruno, Peter A. Wood |
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| Rok vydání: | 2011 |
| Předmět: |
Database
substructure business.industry Computer science data analysis Crystallographic data computer.software_genre General Biochemistry Genetics and Molecular Biology Visualization Computer Programs Software Principal component analysis Statistical analysis Mercury (programming language) business Cambridge Structural Database computer computer.programming_language Vista |
| Zdroj: | Journal of Applied Crystallography |
| ISSN: | 0021-8898 |
| Popis: | A new piece of software for statistical analysis of geometrical, chemical and crystallographic data within the Cambridge Structural Database System is described. This software has been written specifically to deal with chemical structure data and crucially provides simultaneous visualization of the three-dimensional structural information. 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. |
| Databáze: | OpenAIRE |
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