ENANTIOMERIC LABELING OF REACTION GRAPHS

Authors
BROCAS J BUEKENHOUT F DEHON M
Citation
J. Brocas et al., ENANTIOMERIC LABELING OF REACTION GRAPHS, Journal of chemical information and computer sciences, 38(5), 1998, pp. 798-810
Citations number
32
Categorie Soggetti
Computer Science Interdisciplinary Applications","Computer Science Information Systems","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
38
Issue
5
Year of publication
1998
Pages
798 - 810
Database
ISI
SICI code
0095-2338(1998)38:5<798:ELORG>2.0.ZU;2-8
Abstract
We examine systematically the possibility that a given reaction graph connects enantiomers. We define an enantiomeric labeling as a way to d ispose enantiomers on the graph according to specified conditions. Sin ce reaction graphs have to be symmetric, we have derived the set of en antiomeric labelings for every symmetric graph having less than 20 ver tices. For some of these graphs, this set is empty; for others it cont ains only one labeling. Unexpectedly, it appears that some graphs have many such labelings which may even have different distances between e nantiomers. As a result, the distance between enantiomers is not alway s the diameter of the graph.