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Understanding topological symmetry: A heuristic approach to its determination

✍ Scribed by M. L. Contreras; J. Alvarez; D. Guajardo; R. Rozas

Publisher: John Wiley and Sons
Year: 2007
Tongue: English
Weight: 259 KB
Volume: 29
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.20816

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✦ Synopsis

Abstract

An algorithm based on heuristic rules for topological symmetry perception of organic structures having heteroatoms, multiple bonds, and any kind of cycle, and configuration, is presented. This algorithm identifies topological symmetry planes and sets of equivalent atoms in the structure, named symmetry atom groups (SAGs). This approach avoids both the need to explore the entire graph automorphism groups, and to encompass cycle determination, resulting in a very effective computer processing. Applications to several structures, some of them highly symmetrical such as dendrimers, are presented. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008

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