Topological indices: their nature and mutual relatedness
We calculated 202 molecular descriptors (topological indices, TIs) for two chemical databases (a set of 139 hydrocarbons and another set of 1037 diverse chemicals). Variable cluster analysis of these TIs grouped these structures into 14 clusters for the first set and 18 clusters for the second set. Correspondences between the same TIs in the two sets reveal how and why the various classes of TIs are mutually related and provide insight into what aspects of chemical structure they are expressing.
Basak
SC
Natural Resources Research Institute, University of Minnesota-Duluth, 55811, USA. sbasak@nrri.umn.edu
Balaban
AT
Grunwald
GD
Gute
BD