Expert system for elucidation of structures of organic compounds (ESESOC) - Algorithm on stereoisomer generation

Science in China, Series B: Chemistry

Volumn 43, Issue 5, 2000, Pages 503-515

  Hao, Junfeng ^a   Xu, Lu ^a   Hu, Changyu ^a  

^a CHANGCHUN INSTITUTE OF APPLIED CHEMISTRY   (China)

Author keywords

Automorphism group; Para stereocenter; Stereocenter; Subsidiary vector

Indexed keywords

EID: 0347742851     PISSN: 10069291     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF02969496     Document Type: Article

References (11)

1. Nourse, J. G., Raymond, E. C., Dennis, H. S. et al., Exhausive generation of stereoisomers for structure elucidation, J. Am. Chem. Soc., 1979, 101(5): 1216.
2. Nourse, J. G., The configuration symmetry group and its application to stereoisomer generation, specification, and enumeration, J. Am. Chem. Soc., 1979, 101(5): 1210.
3. Abe, H., Hayasaka, H., Miyashita, Y. et al., Generation of stereoisomeric structures using topological information alone, J. Chem. Inf. Comput. Sci., 1984, 24(4): 216.
4. Razinger, M., Balasubramanian, K., Rerdih, M. et al., Stereoisomer generation in computer-enhanced structure elucidation, J. Chem. Inf. Comput. Sci., 1993, 33(6): 812.
5. Zlatina, L. A., Elyashberg, M. E., Generation of stereoisomers and their spatial models corresponding to the given molecular structure, MATCH, 1992, 27: 191.
6. Hu Changyu, Xu Lu, Expert system for elucidation of structures of organic compounds, Science in China, Series B, 1995, 38(3): 296.
7. Hu Changyu, Xu Lu, Principles for structure generation of organic isomers from molecular formula, Anal. Chim. Acta, 1994, 298: 75.
8. Hu Changyu, Xu Lu, Computer perception of topological symmetry by all-paths algorithm, Chemom. Intell. Lab. Syst., 1999, 45: 318.
9. Hu Changyu, Xu Lu, Algorithm for computer perception of topological symmetry, Anal. Chim. Acta, 1994, 295: 127.
10. Razinger, M., Balasubramanian, M., Munk, M. E., Graph automorphism perception algorithm in computer-enhanced structure elucidation, J. Chem. Int. Comput. Sci., 1993, 33: 197.
11. Balaban, A. T., Chemical Applications of Graph Theory, New York: Academic Press, 1976.