Isomer discrimination by topological information approach
Article first published online: 7 SEP 2004
Copyright © 1981 John Wiley & Sons, Inc.
Journal of Computational Chemistry
Volume 2, Issue 2, pages 127–148, Summer 1981
How to Cite
Bonchev, D., Mekenyan, O. V. and Trinajstić, N. (1981), Isomer discrimination by topological information approach. J. Comput. Chem., 2: 127–148. doi: 10.1002/jcc.540020202
- Issue published online: 7 SEP 2004
- Article first published online: 7 SEP 2004
- Manuscript Received: 11 SEP 1980
A comparative analysis of ten topological indices is made. No index is found to discriminate isomers uniquely. A combined topological index, named the superindex, consisting of a number of topological indices is proposed. Information theory is applied to express all components of the superindex on a common quantitative scale. The superindex is tested on the sample of 427 graphs consisting of all acyclic, monocyclic, and bicyclic graphs with 4–8 vertices.