OELigandEntropyOptions¶

class OELigandEntropyOptions : public OESystem::OEOptions

This class represents OELigandEntropyOptions. It is used for entropy estimation of free ligands in solution or in vacuum.

Constructors¶

OELigandEntropyOptions()
OELigandEntropyOptions(const OELigandEntropyOptions &)

Default and copy constructors.

operator=¶

OELigandEntropyOptions &operator=(const OELigandEntropyOptions &)

Assignment operator.

GetEnvironment¶

unsigned int GetEnvironment() const

Returns one of 2 types of environement Gas, Solution

GetForceField¶

const OEMolPotential::OEForceField* GetForceField() const

Returns pointer to the user defined force field held in the OELigandEntropyOptions

GetLigandCharge¶

const OEProton::OEChargeEngineBase* GetLigandCharge() const

See SetLigandCharge method.

SetEnvironment¶

bool SetEnvironment(unsigned int etype)

Selects solution (etype = OEEnvType::Solution) or gas (etype = OEEnvType::Gas) state.

SetForceField¶

bool SetForceField(const unsigned)
bool SetForceField(const std::string&)
bool SetForceField(const OEMolPotential::OEForceField&)

Sets force field used to estimate entropy. The first two overloads accept predefined constants and the last overload allows to pass in a custom forcefield. Available predefined values are: MMFF94, MMFF94S, PARSLEY_OPENFF, and SAGE_OPENFF. Default: sage

SetLigandCharge¶

bool SetLigandCharge(const OEProton::OEChargeEngineBase&)

Selects the method for ligand partial charges assigment. Method takes a user-defined instance of OEChargeEngineBase. It returns false when the invalid selection is chosen, true otherwise.