OELigandEntropyOptions: public OELigandChargeOptions

class OELigandEntropyOptions : public OESystem::OEOptions

Used for entropy estimation of free ligands in solution or in vacuum.

See also

• OEEntropyResults class

• OELigandEntropy function

The following methods are publicly inherited from OELigandChargeOptions:

• GetGenerateElfConfs and SetGenerateElfConfs

• GetLigandCharge, GetLigandChargeType, and SetLigandCharge

The OELigandEntropyOptions class defines the following public methods:

• GetEnvironment and SetEnvironment

• GetForceField, GetForceFieldType and SetForceField

Constructors

OELigandEntropyOptions() -> OELigandEntropyOptions
OELigandEntropyOptions(arg2: OELigandEntropyOptions) -> OELigandEntropyOptions

Default and copy constructors.

GetEnvironment

GetEnvironment() -> int

Returns one of 2 types of environement Gas, Solution

GetForceField

GetForceField() -> OEForceField

See SetForceField method.

GetForceFieldType

GetForceFieldType() -> int

See SetForceField method.

SetEnvironment

SetEnvironment(value: int) -> bool

Selects solution (etype = OEEnvType_Solution) or gas (etype = OEEnvType_Gas) state.

SetForceField

SetForceField(value: int) -> bool
SetForceField(value: str) -> bool
SetForceField(value: oeistream) -> bool
SetForceField(value: OEForceField) -> bool

Sets the force field for optimization. The first overload takes an unsigned from the OESz_OEForceFieldType constant namespace, and the second overload takes corresponding string values. The final overload allows the use of a user-defined OEForceField. Method returns false when the invalid selection is chosen, true otherwise. Default: OEForceFieldType_SAGE_OPENFF