Exhaustive generation of organic isomers. 6. Stereoisomers having isolatedand spiro cycles and new extended N_tuples

Citation
Ml. Contreras et al., Exhaustive generation of organic isomers. 6. Stereoisomers having isolatedand spiro cycles and new extended N_tuples, J CHEM INF, 41(4), 2001, pp. 964-977
Citations number
35
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
ISSN journal
00952338 → ACNP
Volume
41
Issue
4
Year of publication
2001
Pages
964 - 977
Database
ISI
SICI code
0095-2338(200107/08)41:4<964:EGOOI6>2.0.ZU;2-E
Abstract
A new stereoisomer generation system named CAMGEC2 for generation of stereo isomers containing isolated and spiro cycles with one or more descriptors a mong R, S, Z, E, M, and P is developed using Graph Theory. It includes new approaches for symmetry analysis, cycle detection processes in molecular gr aphs in a modular way, and also an extension of the N_tuple format for line ar representation of molecular graphs that keeps graph topographical inform ation.