OEDocking TK 1.4.1

New features

Major bug fixes

  • A rare crash that occurred during docking calculations in DockMultiConformerMolecule has been fixed.

  • OEPosit no longer fails to generate poses due to unspecified stereo in the input molecule.

Minor bug fixes

Documentation changes

  • Two new examples have been added in the sections, Using Multiple Receptors and Receptor Flexibility, that demonstrate new POSIT features for working with multiple receptors and for further refining generated poses, respectively.

  • Docking examples have been updated for better coding practices that check the return code status of docking and print out any errors.