Automated conformational analysis and structure generation: algorithms for molecular perception
- 1 August 1990
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Computer Sciences
- Vol. 30 (3) , 316-324
- https://doi.org/10.1021/ci00067a017
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.Keywords
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