Ab initio derived atomic partial charges offer a simple, yet informative representation of the molecular electron density. We demonstrate the potential of different partial charge schemes for molecular descriptor construction. NPA and CM5 charges turned out to be largely conformation-independent and constitute representations of choice for molecular modelling and design.
A. R. Finkelmann, A. H. Göller and G. Schneider, Chem. Commun., 2016, 52, 681 DOI: 10.1039/C5CC07887C
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