OEPositProbability¶

class OEPositProbability

The OEPositProbability can be used to estimate confidence, in terms of probability, that a ligand pose can be accurately predicted, with respect to the reference ligand or design unit receptor.

This function is helpful in selecting a receptor or reference ligand to pose against from a group of receptors.

The OEPositProbability class defines the following public methods:

Estimate
PoseEstimate
SetupRef

Constructor¶

OEPositProbability( )
OEPositProbability(const OEPositProbabilityOptions &)
OEPositProbability(const OEPositProbability &)

Default and copy constructors.

operator=¶

OEPositProbability &operator=(const OEPositProbability &)

Estimate¶

double Estimate(const OEChem::OEMolBase& mol)
double Estimate(const OEChem::OEMCMolBase& mol)

Provides the estimated probability. With the OEMolBase variation of the argument, multi-conformer molecule is generated with internal settings before producing an estimate.

PoseEstimate¶

double PoseEstimate(const OEChem::OEMolBase& mol)
double PoseEstimate(const OEChem::OEMolBase& mol, const unsigned poseMethod)

Provides estimated probability assuming that the specified ligand pose was generated with the reference used in SetupRef. The second argument poseMethod refers to specific methods from OEPositMethod.

SetupRef¶

bool SetupRef(const OEChem::OEMolBase& ligand)
bool SetupRef(const OEBio::OEDesignUnit& du)

Sets up the reference system against which the pose is to be generated.