Understanding topological symmetry: A heuristic approach to its determination

Journal of Computational Chemistry

Volumn 29, Issue 4, 2008, Pages 588-600

  Contreras, M L ^a   Alvarez, J ^a   Guajardo, D ^a   Rozas, R ^a  

^a UNIVERSIDAD DE SANTIAGO DE CHILE   (Chile)

Author keywords

Equivalent atom detection; Heuristic rules; Symmetry atom groups; Topological symmetry planes; Weighted bipartite tree

Indexed keywords

COMPUTER PROGRAMMING; DATA PROCESSING; DENDRIMERS; GRAPH THEORY;

HETEROATOMS; ORGANIC STRUCTURES; TOPOLOGICAL SYMMETRY PLANES;

HEURISTIC METHODS;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; STEREOISOMERISM;

MODELS, CHEMICAL; MOLECULAR STRUCTURE; STEREOISOMERISM;

EID: 39049127058     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20816     Document Type: Article

References (20)

1. Longuet-Higgins, H. C. Mol Phys 1963, 6, 445.
2. Masinter, L. M.; Shridharan, N. S.; Carhart, R. E.; Smith, D. H. J Am Chem Soc 1974, 96, 7714.
3. Nourse, J. G. J Am Chem Soc 1979, 101, 1210.
4. Yuen, K.; Chan, W. Pattern Recognit Lett 1994, 15, 279.
5. Balasubramanian, K. Chem Phys Lett 1995, 232, 415.
6. Balasubramanian, K. J Chem Inf Comput Sci 1995, 35, 761.
7. Ivanov, J.; Schüürmann, G. J Chem Inf Comput Sci 1999, 39, 728.
8. Chen, W.; Huang, J.; Gilson M. K. J Chem Inf Comput Sci 2004, 44, 1301.
9. Ivanov, J. J Chem Inf Comput Sci 2004, 44, 596.
10. Contreras, M. L.; Alvarez, J.; Riveros, M.; Arias, G.; Rozas, R. J Chem Inf Comput Sci 2001, 41, 964.
11. Jochum, C.; Gasteiger, J. J Chem Inf Comput Sci 1977, 17, 113.
12. Jochum, C.; Gasteiger, J. J Chem Inf Comput Sci 1979, 19, 49.
13. Carhart, R. E. J Chem Inf Comput Sci 1978, 18, 108.
14. Contreras, M. L.; Valdivia, R.; Rozas, R. J Chem Inf Comput Sci 1994, 34, 610.
15. Kutzelnigg, W. J Comput Chem 2007, 28, 25.
16. Fan, B. T.; Panaye, A.; Doucet, J. P.; Barbu, A. J Chem Inf Comput Sci 1993, 33, 657.
17. Clark, M. J Chem Inf Comput Sci 2005, 45, 30.
18. Lehmann, P. A. Chirality 1990, 2, 211.
19. Basak, S. C.; Natarajan, R.; Nowak, W.; Miszta, P.; Klun, J. A. SAR QSAR Environ Res 2007, 18, 237.
20. Contreras, M. L.; Alvarez, J.; Guajardo, D.; Rozas, R. J Chem Inf Model 2006, 46, 2288.