Isomer discrimination by topological information approach



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.