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