Derivatives in discrete mathematics: a novel graph-theoretical invariant for generating new 2/3D molecular descriptors. I. Theory and QSPR application

Abstract

In this report, we present a new mathematical approach for describing chemical structures of organic molecules at atomic-molecular level, proposing for the first time the use of the concept of the derivative ([Formula: see text]) of a molecular graph (MG) with respect to a given event (E), to obtain a new family of molecular descriptors (MDs). With this… (More)
DOI: 10.1007/s10822-012-9591-9

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