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.

OESinglePoseResult &operator=(const OESinglePoseResult &)

bool GetHasClash() const

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

unsigned GetNumContacts() const

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

unsigned GetNumClashes() const

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

const OEChem::OEMol& GetPose() const

Returns the ligand pose conformer.

unsigned GetPositMethod() const

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

double GetProbability() const

Returns the POSIT probability corresponding to this pose.

const  OEChem::OEMol& GetReceptor() const

Returns the receptor structure corresponding to this pose.

unsigned GetReceptorIndex() const

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

bool GetRelaxed() const

Returns if the relaxation of the pose was perform.