ON QUANTUM MOLECULAR SIMILARITY MEASURES (QMSM) AND INDEXES (QMSI)

Quantum molecular similarity measures (QMSM) and the possibility to co nstruct a discrete n-dimensional representation of any electronic stru cture is briefly described. The quantum molecular similarity indices ( QMSI) are presented next. They constitute a possible transformation of the initial QMSM, intended to be useful in a great variety of applica tions. A set of diverse possibilities in QMSI definitions is given. A comparison of the indices obtained directly from electronic density di stributions with those derived from the QMSM discrete representation o f molecules leads to a handful of useful results, allowing a mathemati cal connection between the initial description of Carbo and the Hodgki n-Richards QMSI's. From the discussion of this kind of comparative rea soning a description of new index forms can be deduced. A brief numeri cal example is given.