OETorDriveOptions

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2019.Oct and may be improved based on user feedback. It is currently available in C++ and Python.

class OETorDriveOptions

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

See also

The OETorDriveOptions class defines the following public methods:

Constructors

OETorDriveOptions()
OETorDriveOptions(const OETorDriveOptions &)

Default and copy constructors.

operator=

  OETorDriveOptions &operator=(const OETorDriveOptions &)

Assignment operator.

ExceedsMaxRotors

bool ExceedsMaxRotors(const OEChem::OEMolBase&)

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

GetCommentEnergy

bool GetCommentEnergy() const

See SetCommentEnergy method.

GetIncludeInput

bool GetIncludeInput() const

See SetIncludeInput method.

GetMaxRotors

unsigned int GetMaxRotors() const

See SetMaxRotors method.

GetMaxSearchTime

double GetMaxSearchTime() const

See SetMaxSearchTime method.

GetRotorOffset

bool GetRotorOffset() const

See SetRotorOffset method.

GetRotorPredicate

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

See SetRotorPredicate method.

GetSDEnergy

bool GetSDEnergy() const

See SetSDEnergy method.

GetTorLib

      OETorLib& GetTorLib()
const OETorLib& GetTorLib() const

See SetTorLib method.

SetCommentEnergy

void 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.

SetIncludeInput

void SetIncludeInput(const bool)

Sets whether the input conformer should be part of the out conformer ensemble. If true, the input is added as part of the output ensemble. Default: False.

SetMaxRotors

void SetMaxRotors(const unsigned int)

Sets the limit of molecule 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

void SetMaxSearchTime(const double)

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

SetRotorOffset

void 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 files. Default: False.

SetRotorPredicate

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

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

SetSDEnergy

void SetSDEnergy(const bool)

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

SetTorLib

void SetTorLib(const OETorLib&)

Sets the torsion library that is used for torsion driving. Defaults: :oe:cls:`OEFF::OETorLib` with :oe:const:`OEConfGen::OETorLibType::GubaV21` mode.

See also