OELigandChargeOptions

class OELigandChargeOptions : public OESystem::OEOptions

This class provides an interface to setup options required for assigning ligand charges.

The OELigandChargeOptions class defines the following public methods:

GetGenerateElfConfs and SetGenerateElfConfs
GetLigandCharge, GetLigandChargeType, and SetLigandCharge

Constructor

OELigandChargeOptions() -> OELigandChargeOptions
OELigandChargeOptions(arg2: OELigandChargeOptions) -> OELigandChargeOptions

Default and copy constructors.

Assignment operator.

GetGenerateElfConfs

GetGenerateElfConfs() -> bool

See SetGenerateElfConfs method.

GetLigandCharge

GetLigandCharge() -> OEChargeEngineBase

See SetLigandCharge method.

GetLigandChargeType

GetLigandChargeType() -> int

See SetLigandCharge method.

SetGenerateElfConfs

SetGenerateElfConfs(value: bool) -> bool

Sets flag if conformers should be generated for ELF10 conformer selection. Default: False.

SetLigandCharge

SetLigandCharge(value: int) -> bool
SetLigandCharge(value: str) -> bool
SetLigandCharge(value: oeistream) -> bool
SetLigandCharge(value: OEChargeEngineBase) -> bool

Sets the charging method for the ligand. The first overload takes an unsigned from the OELigandChargeType namespace, and the second overload takes corresponding string values. The final overload allows the use of a user-defined OEChargeEngineBase. Method returns false when the invalid selection is chosen, true otherwise. Default: OELigandChargeType_CURRENT