Understanding topological symmetry: a heuristic approach to its determination.
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.
Contreras
M L
ML
Faculty of Chemistry and Biology, Department of Environmental Sciences, University of Santiago de Chile, USACH, Casilla 40, Santiago-33, Chile. lcontreras@usach.cl
Alvarez
J
J
Guajardo
D
D
Rozas
R
R
D008956:Models, Chemical; D015394:Molecular Structure; D013237:Stereoisomerism