OESinglePoseResult¶

class OESinglePoseResult

This class provides results of a single pose, obtained from the OEPosit calculation.

The OESinglePoseResult class defines the following public methods:

GetDesignUnit
GetTargetMask
GetTargetPred
GetHasClash
GetNumClashes
GetNumContacts
GetPose
GetPositMethod
GetProbability
GetReceptorIndex
GetRelaxAttempted
GetRelaxed
GetRelaxStatus
GetRelaxStatusStr

Constructors¶

OESinglePoseResult()
OESinglePoseResult(const OESinglePoseResult&)

Default and copy constructors.

operator=¶

OESinglePoseResult &operator=(const OESinglePoseResult &)

GetDesignUnit¶

const OEBio::OEDesignUnit& GetDesignUnit() const

Returns the resulting design unit consisting of the target and the ligand pose.

GetTargetMask¶

unsigned GetTargetMask() const

Returns the target mask used to generate the receptor. The mask and predicate can be used with the OEDesignUnit.GetComponents method to generate the molecule used in receptor generation.

GetTargetPred¶

OEBio::OEAtomMatchResidue GetTargetPred() const

Returns the residue based OEAtomMatchResidue predicate used with the corresponding target mask to generate the receptor. The mask and predicate can be used with the OEDesignUnit.GetComponents method to generate the molecule used in receptor generation.

GetHasClash¶

bool GetHasClash() const

Returns true if the pose contains clash, false otherwise. The clash is defined based on the option used in the OEPosit calculation.

GetNumContacts¶

unsigned GetNumContacts() const

Returns the number of contacts in the pose, based on the clash type defined during the OEPosit calculation.

GetNumClashes¶

unsigned GetNumClashes() const

Returns the number of clashes in the pose, based on the clash type defined during the OEPosit calculation.

GetPose¶

const OEChem::OEMol& GetPose() const

Returns the ligand pose conformer.

GetPositMethod¶

unsigned GetPositMethod() const

Returns the method used to generate this pose. The returned values correspond to OEPositMethod.

GetProbability¶

double GetProbability() const

Returns the POSIT probability corresponding to this pose.

GetReceptorIndex¶

unsigned GetReceptorIndex() const

Returns the receptor index corresponding to the order they were added to the OEPosit instance.

GetRelaxAttempted¶

bool GetRelaxAttempted() const;

Returns true if relaxation was attempted.

GetRelaxed¶

bool GetRelaxed() const

Returns true if the pose is relaxed.

GetRelaxStatus¶

unsigned GetRelaxStatus() const;

Returns status code corresponding to the attempted relaxation.

GetRelaxStatusStr¶

std::string GetRelaxStatusStr() const;

Returns status corresponding to the attempted relaxation.