Charge-related molecular index (CMI), a novel descriptor for quantitative structure/property relationship (QSPR) models. I. General considerations.
Ivan P. Bangov, M. Moskovkina, A. Patleeva · 2010
The charge-related molecular index (CMI), developed by one of the authors (Bangov), and its use in chemoinformatics is discussed. A comparison is carried out between the Charge-related Topological Index (CTI) values and the Charge-related Geometrical Index (CGI) values, generated by using different quantum chemistry methods. It is shown that both indices can be successfully employed for isomorphic structure perception and for correlations with structure branching.