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