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