OEDockingReturnCodeΒΆ

A constant from this namespace is returned by OEDock.DockMultiConformerMolecule and OEPosit.Dock to indicate the outcome of the docking or posing.

Aborted

Docking was aborted by the user (via the OETracerBase.Aborted method)

ConformerGenError

Typically indicates the failure of OEPosit.Dock to generate any internal conformations.

CoordError

The geometry of the chemical interactions on the ligand could not be determined. This generally indicates that the ligand is broken in some way (e.g. valence errors).

EmptyLigand

Docking failed because the ligand contained no atoms.

EmptyProtein

The protein passed to the OEDock.Initialize or OEPosit.Initialize methods contained no atoms.

Failure

All other docking failures.

GridSetupError

One of the scoring grids could not be setup. This generally indicates that the protein structure is broken.

InvalidScore

Calculated score is near numeric limits and not valid.

NoConstraintMatch

The supplied ligand cannot match the docking constraints.

NotInitialized

Docking failed because the OEDock or OEPosit object has not been initialized (see OEDock.Initialize or OEPosit.Initialize)

NoValidNonClashPoses

For OEPosit, no poses remaining after clash removal.

NoValidPoses

No ligand poses could fit within the active site. Increasing the size of the receptor’s outer contour volume (see Negative Image section) and re-initializing the OEDock object with the new receptor may allow the ligand to dock.

OptimizationError

Optimization of the ligand failed.

OutsideGrid

This error code is not currently used.

ScoreError

Problem assigning scores with OEMolBase.SetEnergy method.

Success

Docking was successful.

TypingError

One or more of the atoms on the ligand could not be typed.