Testing the quality of molecular structure descriptors. Vertex-degree-based topological indices

Abstract

The correlation abilities of 20 vertex-degree-based topological indices occurring in the chemical literature were tested for the case of standard heats of formation and normal boiling points of octane isomers. It is found that the correlation ability of many of these indices is either rather weak or nil. The augmented Zagreb index and the atom-bond connectivity index yield the best results.