OESinglePoseResult

class OESinglePoseResult

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

The OESinglePoseResult class defines the following public methods:

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.

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.

See also

GetHasClash

bool GetHasClash() const

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

GetRelaxed

bool GetRelaxed() const

Returns if the relaxation of the pose was perform.