Acta Crystallographica Section B

Structural Science

Volume 57, Part 1 (February 2001)

research papers


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Acta Cryst. (2001). B57, 88-94    [ doi:10.1107/S010876810001380X ]

Automatic detection of molecular symmetry in the Cambridge Structural Database

J. C. Cole, J. W. Yao, G. P. Shields, W. D. S. Motherwell, F. H. Allen and J. A. K. Howard

Abstract: A method for the detection of approximate molecular symmetry in crystal structures has been developed. The point-group symmetry is assigned to each molecule and the relevant symmetry elements can be visualized, superimposed on the molecule. The method has been validated against reference structures with exact symmetry subjected to small random perturbation.

Keywords: automatic; detection; symmetry; database.

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