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Pure Parameters and Topology Files for Crystallography

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THE PURY DATABASE AND SERVER OF GEOMETRIC RESTRAINS OF HETERO COMPOUNDS FOR USE IN REFINEMENT OF MACROMOLECULAR STRUCTURES. THE SERVER READS A DESCRIPTION OF A SUBMITED MOLECULE, ASSIGNS ATOM TYPES TAKING INTO ACCOUNT THE LOCAL GEOMETRY AND GENERATES MOLECULAR TOPOLOGY ENTRY AND CORRESPONDING PARAMETER LIST, BASED ON STORED PARAMETER DATABASE, FOR REFINEMENT AND ENERGY CALCULATIONS. CURRENT RELEASE IS BASED ON OVER 300000 MOLECULES FROM CSD V5.31.

Due to licensing policy of CCDC the data derived from CSD can not be used only to persons or organizations having the CSD - CCDC license.

Miha Andrejašič    
Dušan Turk    


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For use of the server, please, site: Andrejasic M., Praznikar J. and Turk D. (2008): PURY: A database of geometric restrains of hetero compounds for refinement of complexes with macromolecular structures. Acta Cryst D64, 1093-1109.

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