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. 1990 Aug;30(3):316-24.
doi: 10.1021/ci00067a017.

Automated conformational analysis and structure generation: algorithms for molecular perception

A R Leach  1 , D P Dolata, K Prout
Affiliations

Automated conformational analysis and structure generation: algorithms for molecular perception

A R Leach et al. J Chem Inf Comput Sci. 1990 Aug.

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.

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