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bool OEGasteigerInitialCharges(OEMolBase &mol)
Calculate the seed charge partial charges used by the Marsilli-Gasteiger
partial charge algorithm. It is not necessary to call this function
prior to calling OEGasteigerPartialCharges.
Gasteiger initial charges assign the partial charge of -0.5 to atoms of
type OETriposType::Oco2, i.e. carboxylate oxygens, and use the
formal charge as the partial charge on all other atoms except those in
conjugated rings. For conjugated ring systems, consisting of Tripos
atom types C.2, C.ar, N.2, N.ar, N.pl3 and N.am, the sum of the formal
charges of the atoms in the ring system are divided equally amongst
all atoms in the ring system. For example, the five heavy atoms in
imidazolium (``[nH+]1c[nH]cc1''), each get a partial charge
of 0.2.
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