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Automated conformational analysis and structure generation: algorithms for molecular perception
A R Leach1, D P Dolata, K Prout
1Chemical Crystallography Laboratory, University of Oxford, U.K.
Journal of Chemical Information and Computer Sciences
|August 1, 1990
Abstract:
Many methodologies for performing automated conformational analysis require some means of "perceiving" a molecule to determine features of interest. Algorithms for finding rings, bond orders, and stereocenters and detecting the presence of substructural fragments have been developed. These algorithms are described, emphasizing their importance in conformational analysis.