Collect. Czech. Chem. Commun. 1990, 55, 896-902

A novel approach to the characterization of molecular similarity. The 2nd order similarity index

Robert Ponec and Martin Strnad

Institute of Chemical Process Fundamentals, Czechoslovak Academy of Sciences, 165 02 Prague 6-Suchdol


The topological similarity index rAB introduced recently is generalized by using reduced 2nd order density matrices. The comparison with the results of our previous study demonstrates enhanced ability to discriminate between allowed and forbidden reactions.