Automatic detection of molecular symmetry in the Cambridge Structural Database.
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.
Cole
J C
JC
Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England.
Yao
J W
JW
Shields
G P
GP
Motherwell
W D
WD
Allen
F H
FH
Howard
J A
JA