OELigandOptOptions

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OELigandOptOptions

This class provides an interface to modify the options for FF optimization of a ligand molecule.

Constructor

OELigandOptOptions() -> OELigandOptOptions
OELigandOptOptions(arg2: OELigandOptOptions) -> OELigandOptOptions

Default and copy constructors.

Assignment operator.
GetForceField
GetForceField() -> OEForceField
Returns pointer to the force field used in the optimization. ** Default ** SAGE_OPENFF.

GetForceFieldType
GetForceFieldType() -> int
Returns the force field type used for the calculations, as unsigned int from the OEForceFieldType namespace. ** Default ** SAGE_OPENFF.

GetLigandCharge
GetLigandCharge() -> OEChargeEngineBase
Returns the charge engine used for the calculations. See SetLigandCharge method. ** Default ** OEChargeEngineNoOp.

GetLigandChargeType
GetLigandChargeType() -> int
Returns the charge type to be used for the calculations, as unsigned int from the OELigandChargeType. Default: OELigandChargeType_CURRENT

GetNonBondCutoff
GetNonBondCutoff() -> float
See SetNonBondCutoff method

GetGradTolerance
GetGradTolerance() -> float
See SetGradTolerance method

GetMaxIter
GetMaxIter() -> int
See SetMaxIter method

GetSolventModel
GetSolventModel() -> int
See SetSolventModel method

SetForceField
SetForceField(value: int) -> bool
SetForceField(value: str) -> bool
SetForceField(value: oeistream) -> bool
SetForceField(value: OEForceField) -> bool
Sets force field to be used. Method takes either an unsigned from the OEForceFieldType namespace, or the takes corresponding string value, or a custom forcefield. Available predefined values are: MMFF94, MMFF94S, PARSLEY_OPENFF, and SAGE_OPENFF. Default: sage

SetLigandCharge
SetLigandCharge(value: int) -> bool
SetLigandCharge(value: str) -> bool
SetLigandCharge(value: oeistream) -> bool
SetLigandCharge(value: OEChargeEngineBase) -> bool
Selects the method for ligand partial charges assigment. Method takes either an unsigned from the OELigandChargeType namespace, or the takes corresponding string value, or a user-defined instance of OEChargeEngineBase. It returns false when the invalid selection is chosen, true otherwise. The default engine OEChargeEngineNoOp will use the pre-existing charges.

SetNonBondCutoff
SetNonBondCutoff(value: float) -> bool
Sets the Non-bonded interactions cutoff for optimization. Setting a value of 0.0 or less assumes that all interactions should be included without any cutoff. Default: 0.0.

SetGradTolerance
SetGradTolerance(value: float) -> bool
Sets the gradient tolerance for optimization. Default: 1.e-4.

SetMaxIter
SetMaxIter(value: int) -> bool
Sets the number of maximum iterations for optimization Default: 400

SetSolventModel
SetSolventModel(value: int) -> bool
Sets the type of solvent model used for the calculations of solution ligands, as an unsigned int from the OESolventModel namespace. Method returns false when the invalid selection is chosen, true otherwise. Default is OESolventModel_NoSolv