Centre for Molecular and Biomolecular Informatics
Radboud University Nijmegen
|CSD (Cambridge Structural Database)|
The Cambridge Structural Database from the Cambridge Crystallographic Data Center stores information derived from X-ray and neutron diffraction studies on organic compounds, organo-metallic compounds and metal complexes. Each entry is identified by a reference code and contains bibliographic information which specifies journal reference, authors' names and compound name. Most entries contain cell dimension data, information defining the chemical connectivity of the chemical moieties within the crystal structure and numeric structural data (atomic coordinates).
Two programs can be used to search the database:
ConQuest, the new user interface, provides a full range of text/numeric database search options, in addition to more complex search functionality, including: chemical substructure searching, geometrical searching and intermolecular non-bonded contact searching. Presently, ConQuest is an X-Windows-based program, but in due time it may become available as a client-server application.
|The ConQuest drawing window for sketching chemical substructures and defining geometrical parameters|
|The View Results pane for browsing search results as they are generated|
The original software Quest3D, an X-Windows-based search and analysis program, allows for interactive inspection of entries, both bibliographically as well as structure diagrams and 3D graphics (Examples).
The resulting entries can be viewed (PLUTO), analyzed statistically (VISTA), and can also be used directly as input to modelling programs.
Documentation on ConQuest,
including tutorials, is available in hypertext format.
The latest version of the documentation is available via the
Documentation on Quest3D (obsolescent) is still available in hypertext format, as are CMBI's Web tutorials.
For Release Notes and other information on the database, see:
Cambridge Crystallographic Data Center
12 Union Road
Cambridge CB2 1EZ
|Page author: Martin Ott||Last update: Monday, 15 January 2007|