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
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.