OETorDriver¶
class OETorDriver
This class defines an interface for generating conformer ensembles of molecules, by torsion driving on the provided 3D structures of the molecules.
See also
OETorDriveOptions
classOESliceEnsembleOptions
classOEConfFixOptions
class
Code Examples
- The
OETorDriver
class defines the following public methods:
Constructors¶
OETorDriver()
OETorDriver(const OETorDriverOptions&)
OETorDriver(const OETorDriver&)
Default and copy constructors.
GenerateConfs¶
unsigned GenerateConfs(OEChem::OEMCMolBase&) const
unsigned GenerateConfs(OEChem::OEMCMolBase&, const OEConfFixOptions&) const
Generates conformer ensemble for a molecule. Returns
OEOmegaReturnCode.Success
if
the process succeeds, otherwise returns an error code from the
OEOmegaReturnCode
namespace. The second
argument provided with appropriate options can be
used to fix part of a molecule structure to predefined coordinates.
See also
OEConfFixOptions
class
GetSliceEnsembleOptions¶
const OESliceEnsembleOptions& GetSliceEnsembleOptions() const
See SetSliceEnsembleOptions
method.
SetForceField¶
void SetForceField(OEMolPotential::OEForceField&)
Sets the forcefield for torsion driving.
Default: OEMMFFSheffield
with
OEMMFFSheffieldFFType.MMFF94Smod_NOESTAT
.
See also
OEForceField
class
SetSliceEnsembleOptions¶
void SetSliceEnsembleOptions(const OESliceEnsembleOptions&)
Sets options
for slicing
ensemble to remove duplicates.
See also
OESliceEnsembleOptions
class
SetTorDriveOptions¶
void SetTorDriveOptions(const OETorDriveOptions&)
Sets options
for torsion driving.
See also
OETorDriveOptions
class