OEDockingReturnCodeΒΆ

A constant from this namespace is returned by OEDock::DockMultiConformerMolecule to indicate the outcome of the docking.

Success

Docking was successful.

NotInitialized

Docking failed because the OEDock object has not been initialized (see OEDock::Initialize)

EmptyLigand

Docking failed because the ligand contained no atoms.

EmptyProtein

The protein passed to the OEDock::Initialize method contained no atoms.

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.

NoConstraintMatch

The supplied ligand cannot match the docking constraints.

TypingError

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

GridSetupError

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

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).