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
OEPositProbability(arg2: OEPositProbability) -> OEPositProbability

Default and copy constructors.

Estimate

Estimate(mol: Union[OEGraphMol,OEQMol]) -> float
Estimate(mol: OEMol) -> float

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

PoseEstimate

PoseEstimate(mol: Union[OEGraphMol,OEMol,OEQMol], poseMethod: int) -> float

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

SetupRef(ligand: Union[OEGraphMol,OEMol,OEQMol]) -> bool
SetupRef(du: OEDesignUnit) -> bool

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