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
OESinglePoseResult(arg2: OESinglePoseResult) -> OESinglePoseResult

Default and copy constructors.

GetDesignUnit

GetDesignUnit() -> OEDesignUnit

Returns the resulting design unit consisting of the target and the ligand pose.

GetTargetMask

GetTargetMask() -> int

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

GetTargetPred() -> OEAtomMatchResidue

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

GetHasClash() -> bool

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

GetNumContacts

GetNumContacts() -> int

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

GetNumClashes

GetNumClashes() -> int

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

GetPose

GetPose() -> OEGraphMol

Returns the ligand pose conformer.

GetPositMethod

GetPositMethod() -> int

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

GetProbability

GetProbability() -> float

Returns the POSIT probability corresponding to this pose.

GetReceptorIndex

GetReceptorIndex() -> int

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

GetRelaxAttempted

GetRelaxAttempted() -> bool

Returns true if relaxation was attempted.

GetRelaxed

GetRelaxed() -> bool

Returns true if the pose is relaxed.

GetRelaxStatus

GetRelaxStatus() -> int

Returns status code corresponding to the attempted relaxation, with a value from the OEDockingReturnCode namespace.

GetRelaxStatusStr

GetRelaxStatusStr() -> str

Returns status corresponding to the attempted relaxation.