Exhaustive generation of organic isomers. 6. Stereoisomers having isolated and spiro cycles and new extended N_tuples.
A new stereoisomer generation system named CAMGEC2 for generation of stereoisomers containing isolated and spiro cycles with one or more descriptors among R, S, Z, E, M, and P is developed using Graph Theory. It includes new approaches for symmetry analysis, cycle detection processes in molecular graphs in a modular way, and also an extension of the N_tuple format for linear representation of molecular graphs that keeps graph topographical information.
Contreras
M L
ML
Faculty of Chemistry and Biology, Department of Chemical Sciences, and Faculty of Engineering, Department of Information Technology, University of Santiago de Chile, Casilla 40, Santiago-33, Chile. lcontrer@lauca.usach.cl
Alvarez
J
J
Riveros
M
M
Arias
G
G
Rozas
R
R