Understanding topological symmetry: A heuristic approach to its determination
- 23 August 2007
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 29 (4) , 588-600
- https://doi.org/10.1002/jcc.20816
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.Keywords
Funding Information
- DICYT (Direction of Scientific and Technical Research), University of Santiago de Chile (060441CF)
- SDT (Technological Development Society), USACH (CIA 2981)
This publication has 20 references indexed in Scilit:
- Algorithm for Exhaustive and Nonredundant Organic Stereoisomer GenerationJournal of Chemical Information and Modeling, 2006
- Computer Perception of Molecular SymmetryJournal of Chemical Information and Computer Sciences, 1995
- Exhaustive Generation of Organic Isomers. 3. Acyclic, Cyclic, and Mixed CompoundsJournal of Chemical Information and Computer Sciences, 1994
- Two methods for detecting symmetriesPattern Recognition Letters, 1994
- Ring perception. A new algorithm for directly finding the smallest set of smallest rings from a connection tableJournal of Chemical Information and Computer Sciences, 1993
- Quantitation of the criticality of chiral centers toward stereoselective recognition: Epimeric eudismic analysis of 1,3‐oxathiolane muscarinic agonists and antagonistsChirality, 1990
- Applications of artificial intelligence for chemical inference. 28. The configuration symmetry group and its application to stereoisomer generation, specification, and enumerationJournal of the American Chemical Society, 1979
- On the Misinterpretation of Our Algorithm for the Perception of Constitutional SymmetryJournal of Chemical Information and Computer Sciences, 1979
- Erroneous Claims Concerning the Perception of Topological SymmetryJournal of Chemical Information and Computer Sciences, 1978
- Canonical Numbering and Constitutional SymmetryJournal of Chemical Information and Computer Sciences, 1977