OEBCCPartialChargesΒΆ

bool OEBCCPartialCharges(OEChem::OEMolBase& mol,
                         unsigned int BCCModel = OEBCCType::AM1,
                         bool permissive = false,
                         bool verbose = false)

This function calculates the bond correction partial charges on the specified molecule. Calculated charges are set as the partial charges of the molecule.

mol
Molecule to calculate BCC partial charges.
BCCModel
Bond charge correction semi-empirical model defined in OEBCCType namespace
permissive
TODO - Need help.
verbose
Flag if verbose information should be provided