OEGasteigerPartialCharges

bool OEGasteigerPartialCharges(OEMolBase &mol)

Calculate Marsilli-Gasteiger partial charges for a molecule. The results of the calculation are placed in the partial charge property of each atom using OEAtomBase.SetPartialCharge.

See also

• OEGasteigerInitialCharges

• Gasteiger Partial Charge Calculation section