Docking was aborted by the user (via the
Typically indicates the failure of
OEPosit::Dock to generate
any internal conformations.
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).
Docking failed because the ligand contained no atoms.
All other docking failures.
One of the scoring grids could not be setup. This generally indicates that the protein structure is broken.
Calculated score is near numeric limits and not valid.
The supplied ligand cannot match the docking constraints.
OEPosit, no poses remaining after clash removal.
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.
Optimization of the ligand failed.
This error code is not currently used.
Problem assigning scores with
Docking was successful.
One or more of the atoms on the ligand could not be typed.