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Understanding topological symmetry: A heuristic approach to its determination
Author(s) -
Contreras M. L.,
Alvarez J.,
Guajardo D.,
Rozas R.
Publication year - 2008
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20816
Subject(s) - symmetry (geometry) , heuristic , topology (electrical circuits) , heteroatom , graph automorphism , graph , atom (system on chip) , computer science , mathematics , algorithm , computational chemistry , theoretical computer science , combinatorics , chemistry , artificial intelligence , geometry , line graph , voltage graph , ring (chemistry) , organic chemistry , embedded system
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