Graph invariants may differentiate structural isomers but are inappropriate to account for stereoisomerism and to distinguish between chiral structures. This work is an attempt to address this problem. A chiral function F satisfying condition F(D) = -F(L), where D and L denote enantiomers of the same structure, has been applied in combination with Randić's index 1χv. The resulting index χc was used to explain the variance in thin-layer chromatographie retention indices.1.
|Number of pages||4|
|Journal||Journal of Chemical Information and Computer Sciences|
|Publication status||Published - Dec 1 2001|
ASJC Scopus subject areas
- Information Systems
- Computer Science Applications
- Computational Theory and Mathematics