OEDocking TK 1.4.0

Major bug fixes

  • OEDocking::OEPosit::DockMultiConformerMolecule now correctly uses the FRED method when there is no bound ligand in the receptor.
  • OEDocking::OEPosit::DockMultiConformerMolecule now correctly uses the FRED method when the similarity between the bound ligand and the posed ligand is very low.

Minor bug fixes

  • OEDocking::OEDock::DockMultiConformerMolecule now returns a failure code when the best scoring pose for a molecule has an unreasonable score.