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A formal comparison between molecular quantum similarity measures and indices

Abstract:

In this paper two methods are described to establish a formal comparison between different molecular quantum similarity measures (MQSM) and indices (MQSI) to detect redundancies in the information produced. The methods used are the Procrustes analysis and a proximity measure involving standarized similarity vectors. A small set of molecules, the fluoro- and chloro-substituted methanes, are used as an illustrative example, and conclusions obtained by direct comparison of the similarity matrixes are retrieved.