OELigandChargeTypeΒΆ
This namespace contains constants describing the ligand charge types associated with the OEProteinLigandOptOptions::SetLigandCharge method.
CURRENT
Use the currently existing charges on the ligand. Corresponding string value: current
AM1BCC
Use the OEAM1BCCCharges charges. Corresponding string value: am1bcc
AM1BCCELF10
Use the OEAM1BCCELF10Charges charges. Corresponding string value: am1bccelf10
MMFF
Use the OEMMFF94Charges charges. Corresponding string value: mmff