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, with a value from the OEDockingReturnCode namespace.

GetRelaxStatusStr

std::string GetRelaxStatusStr() const;

Returns status corresponding to the attempted relaxation.