par Brocas, Jean ;Buekenhout, Francis ;Dehon, Michel
Référence Journal of Chemical Information and Computer Sciences, 38, 5, page (798-810)
Publication Publié, 1998-09
Article révisé par les pairs
Résumé : We examine systematically the possibility that a given reaction graph connects enantiomers. We define an enantiomeric labeling as a way to dispose enantiomers on the graph according to specified conditions. Since reaction graphs have to be symmetric, we have derived the set of enantiomeric labelings for every symmetric graph having less than 20 vertices. For some of these graphs, this set is empty; for others it contains only one labeling. Unexpectedly, it appears that some graphs have many such labelings which may even have different distances between enantiomers. As a result, the distance between enantiomers is not always the diameter of the graph.