OETorDriveOptions

class OETorDriveOptions : public OESystem::OEOptions

This class provides an interface to set up options required for generating an ensemble of molecule conformers by torsion driving from an initial 3D structure of a molecule.

Constructors

OETorDriveOptions() -> OETorDriveOptions
OETorDriveOptions(arg2: OETorDriveOptions) -> OETorDriveOptions

Default and copy constructors.

ExceedsMaxRotors

ExceedsMaxRotors(argMol: Union[OEGraphMol,OEMol,OEQMol]) -> bool

This method checks if the number of rotors in the molecule is within the currently specified limit. See the SetMaxRotors method.

GetCommentEnergy

GetCommentEnergy() -> bool

See the SetCommentEnergy method.

GetForceField

GetForceField() -> OEForceField

See the SetForceField method.

GetMaxRotors

GetMaxRotors() -> int

See the SetMaxRotors method.

GetMaxSearchTime

GetMaxSearchTime() -> float

See the SetMaxSearchTime method.

GetRotorOffset

GetRotorOffset() -> bool

See the SetRotorOffset method.

GetRotorPredicate

GetRotorPredicate() -> OEUnaryBondPred

See the SetRotorPredicate method.

GetSDEnergy

GetSDEnergy() -> bool

See the SetSDEnergy method.

GetTorLib

GetTorLib() -> OETorLib

See the SetTorLib method.

GetUseGPU

GetUseGPU() -> bool

See the SetUseGPU method.

GetUseThompson

GetUseThompson() -> bool

See the SetUseThompson method.

SetCommentEnergy

SetCommentEnergy(value: bool) -> bool

Sets whether to add conformer energy in kcal/mol into the comments that appear if the output is written to a MOL2 file. If true, the comment energy is written. Default: False

SetForceField

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

Sets the force field used for torsion driving. The first overload takes an unsigned from the OEMMFFSheffieldFFType constant namespace, and the second overload takes corresponding string values. The method returns false when the invalid selection is chosen and true otherwise. Default: MMFF94Smod_NOESTAT

SetMaxRotors

SetMaxRotors(value: int) -> bool

Sets the limit of molecules with maximum number of rotors that would be handled by torsion driving. If a value of 9999 or higher is defined, this limit is ignored. Default: 9999

SetMaxSearchTime

SetMaxSearchTime(value: float) -> bool

Sets the maximum time that should be spent for the torsion driving of a molecule, in units of seconds. Default: 120.0 sec

SetRotorOffset

SetRotorOffset(value: bool) -> bool

Sets whether the rotor offset compression should be turned on. Turning on the rotor offset compression reduces the space required when saved in an OEB file. Default: False

SetRotorPredicate

SetRotorPredicate(value: OEUnaryBondPred) -> bool

Sets the predicate that is used to decide whether a bond is rotatable.

SetSDEnergy

SetSDEnergy(value: bool) -> bool

Sets whether the conformer energy in kcal/mol should be stored as SD data. Default: False

SetTorLib

SetTorLib(value: int) -> bool
SetTorLib(value: str) -> bool
SetTorLib(value: oeistream) -> bool
SetTorLib(value: OETorLib) -> bool

Sets the torsion library that is used for torsion driving. The first overload takes an unsigned from the OETorLibType constant namespace, and the second overload takes the corresponding string values. Default: Original

SetUseGPU

SetUseGPU(value: bool) -> bool

Sets whether to use the GPU implementation for torsion driving (GPU-Omega). The default is true, however, if no GPU is detected on your system, Omega will fall back to the CPU implementation. GPU-Omega is only available with the default force field MMFF94Smod_NOESTAT.

SetUseThompson

SetUseThompson(value: bool) -> bool

Sets whether to use Thompson sampling for exploring the conformer space. The default is false, that is, Omega will use exhaustive sampling by default. If switched Thompson sampling is used, the parameters can be controlled by the Thompson Options class.