OEPositOptions¶

class OEPositOptions

This class provides an interface to setup options required for performing pose prediction using POSIT.

The OEPositOptions class defines the following public methods:

GetAllowedClashType and SetAllowedClashType
GetExcludeSelf and SetExcludeSelf
GetFullConformationSearch and SetFullConformationSearch
GetIgnoreNitrogenStereo and SetIgnoreNitrogenStereo
GetMinProbability and SetMinProbability
GetPoserCacheCount and SetPoserCacheCount
GetPoseRelaxMode and SetPoseRelaxMode
GetPositMethods and SetPositMethods

Constructor¶

OEPositOptions();
OEPositOptions(const OEPositOptions &)

Default and copy constructors.

operator=¶

OEPositOptions &operator=(const OEPositOptions &)

GetAllowedClashType¶

unsigned GetAllowedClashType() const

See SetAllowedClashType method.

GetExcludeSelf¶

unsigned GetExcludeSelf() const

See SetExcludeSelf method.

GetFullConformationSearch¶

bool GetFullConformationSearch() const

See SetFullConformationSearch method.

GetIgnoreNitrogenStereo¶

bool GetIgnoreNitrogenStereo() const

See SetIgnoreNitrogenStereo method.

GetMinProbability¶

double GetMinProbability() const

See SetMinProbability method.

GetPoserCacheCount¶

bool GetPoserCacheCount() const

See SetPoserCacheCount method.

GetPoseRelaxMode¶

unsigned GetPoseRelaxMode() const

See SetPoseRelaxMode method.

GetPositMethods¶

unsigned int GetPositMethods() const

See SetPositMethods method.

SetAllowedClashType¶

bool SetAllowedClashType(const unsigned)

Sets the allowed clash type between the ligand pose and the protein, for pose generation. Allowed clash types are defined in the OEAllowedClashType namespace.

The allowed clash type defines if a generated pose contains a clash or not, as reported in a pose calculation result. The allowed clash type also determines if a relexation of the pose would be carried out when SetPoseRelaxMode is set to OEPoseRelaxMode::CLASHED. Default is OEAllowedClashType::HYDROGEN.

SetExcludeSelf¶

bool SetExcludeSelf(const bool)

Sets flag to exclude receptor that contains a given ligand as its bound ligand, when choosing the best receptor for a ligand during pose prediction. This option is meant to be used when running cross docking validation experiments, and allows the user to prevent docking a ligand to a receptor containing itself, without having to generate a number of leave one out receptor datasets. Default: False.

SetFullConformationSearch¶

bool SetFullConformationSearch(const bool)

Sets the full conformation search to the specified value. Setting this option to false disables internal rotamer conformer searching during the flexible searching algorithm. Setting this option to false is not recommended but may be useful for crude analysis of input molecules with poor or unknown stereo designations. Setting this option to false requires use of an input 3D conformation during docking. If a 3D input is not given, this option will automatically switch back to true. Default is true.

SetIgnoreNitrogenStereo¶

bool SetIgnoreNitrogenStereo(const bool)

If set to false, any molecule with unambiguous stereo centers will be processed. If set to true, any molecule with unambiguous stereo centers or ONLY ambiguous nitrogen stereo centers will be processed. Default is false.

SetMinProbability¶

bool SetMinProbability(const double)

Sets the minimum pose probability, for poses to be of interest. Poses that has a probability below the minimum value are not relaxed even when the SetPoseRelaxMode is set to CLASHED or ALL`. Default is 0.33.

SetPoserCacheCount¶

bool SetPoserCacheCount(const unsigned)

Sets the maximum number of posers to be kept in memory cache during POSIT calculation. Each poser takes ~0.75GB of memory. Ability to keep more poser in the cache speeds up the calculation when working with multiple receptors. Default is 10.

SetPoseRelaxMode¶

bool SetPoseRelaxMode(const unsigned)

Sets the trigger to perform relexation of the generated pose. The relexation is performed by allowing flexibility to the ligand and parts of the receptor. Turning on relexation can significantly slow down the calculations. Pose relexation modes are defined in the OEPoseRelaxMode namespace. Default is OEPoseRelaxMode::NONE.

SetPositMethods¶

bool SetPositMethods(const unsigned)

Sets the posing methods to be used. Methods are set as bits in the supplied integer, see the OEPositMethod namespace for more details. Default is OEPositMethod::ALL.