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(const OETorDriveOptions &)

Default and copy constructors.

operator=¶

  OETorDriveOptions &operator=(const OETorDriveOptions &)

Assignment operator.

ExceedsMaxRotors¶

bool ExceedsMaxRotors(const OEChem::OEMolBase&) const

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

GetCommentEnergy¶

bool GetCommentEnergy() const

See the SetCommentEnergy method.

GetForceField¶

const OEForceField* GetForceFieldType() const

See the SetForceField method.

GetMaxRotors¶

unsigned int GetMaxRotors() const

See the SetMaxRotors method.

GetMaxSearchTime¶

double GetMaxSearchTime() const

See the SetMaxSearchTime method.

GetRotorOffset¶

bool GetRotorOffset() const

See the SetRotorOffset method.

GetRotorPredicate¶

const OESystem::OEUnaryPredicate<OEChem::OEBondBase>* GetRotorPredicate() const

See the SetRotorPredicate method.

GetSDEnergy¶

bool GetSDEnergy() const

See the SetSDEnergy method.

GetThompsonOptions¶

OEThompsonOptions& GetThompsonOptions()
const OEThompsonOptions& GetThompsonOptions() const

See the SetThompsonOptions method.

GetTorLib¶

const OETorLib* GetTorLib() const

See the SetTorLib method.

GetUseGPU¶

bool GetUseGPU() const

See the SetUseGPU method.

GetUseThompson¶

bool GetUseThompson() const

See the SetUseThompson method.

SetCommentEnergy¶

bool SetCommentEnergy(const 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¶

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

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¶

bool SetMaxRotors(const unsigned int)

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¶

bool SetMaxSearchTime(const double)

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

SetRotorOffset¶

bool SetRotorOffset(const 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¶

bool SetRotorPredicate(const OESystem::OEUnaryPredicate<OEChem::OEBondBase>&)

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

SetSDEnergy¶

bool SetSDEnergy(const bool)

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

SetThompsonOptions¶

void SetThompsonOptions(const OEThompsonOptions&)

Sets options related to Thompson sampling.

SetTorLib¶

bool SetTorLib(const unsigned)
bool setTorLib(const std::string&)
bool SetTorLib(const OETorLib&)

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¶

void SetUseGPU(const bool)

Sets whether to use the GPU implementation for torsion driving, aka GPU-Omega. 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¶

void SetUseThompson(const bool)

Sets whether to use Thompson sampling for exploring the conformer space. 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.