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On quantum molecular similarity measures (QMSM) and indices (QMSI)

Abstract:

Quantum molecular similarity measures (QMSM) and the possibility to construct a discrete n-dimensional representation of any electronic structure 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 applications. A set of diverse possibilities in QMSI definitions is given. A comparison of the indices obtained directly from electronic density distributions with those derived from the QMSM discrete representation of molecules leads to a handful of useful results, allowing a mathematical connection between the initial description of Carbó and the Hodgkin-Richards QMSI's. From the discussion of this kind of comparative reasoning a description of new index forms can be deduced. A brief numerical example is given.