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(const OELigandChargeOptions &)

Default and copy constructors.

operator=¶

OELigandChargeOptions &operator=(const OELigandChargeOptions &)

GetGenerateElfConfs¶

bool GetGenerateElfConfs() const

See SetGenerateElfConfs method.

GetLigandCharge¶

const OEProton::OEChargeEngineBase* GetLigandCharge() const
OEProton::OEChargeEngineBase* GetLigandCharge()

See SetLigandCharge method.

GetLigandChargeType¶

unsigned GetLigandChargeType() const

See SetLigandCharge method.

SetGenerateElfConfs¶

bool SetGenerateElfConfs(const bool)

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

SetLigandCharge¶

bool SetLigandCharge(const unsigned)
bool SetLigandCharge(const std::string&)
bool SetLigandCharge(const OEProton::OEChargeEngineBase&)

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