Premium
Isomer discrimination by topological information approach
Author(s) -
Bonchev D.,
Mekenyan O. V.,
Trinajstić N.
Publication year - 1981
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540020202
Subject(s) - topological index , topology (electrical circuits) , mathematics , index (typography) , wiener index , combinatorics , computer science , graph , world wide web
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.