Using Toolkit version 2023.1 and presumably OEDocking TK 4.2.1.
In the notebook OEDocking.ipynb, section 3.4: I get the following error.
NameError Traceback (most recent call last)
Cell In[13], line 37
32 #Loop over 3D molecules from the input filestream
33 for mcmol in ifs.GetOEMols():
34 #for mcmol in oemols:
35 #Call our docking function
36 # Print score
---> 37 dockedMol, score = dock_molecule( dock, sdtag, num_poses, mcmol )
38 print("{} {} score = {:.4f}".format(sdtag, dockedMol.GetTitle(), score))
40 #Write docked molecules to output filestreamot defined
NameError: name 'dock_molecule' is not defined
This could possibly relate to the dock_molecule method being depreciated in a previous update as I cannot find any documentation relating to this method. In fact under the documentation for the OEDock class, it specifically states "Dock molecules using the "OEDock.DockMultiConformerMolecule"method (https://docs.eyesopen.com/toolkits/python/dockingtk/OEDockingClasses/OEDock.html#OEDocking::OEDock::DockMultiConformerMolecule).
Using Toolkit version 2023.1 and presumably OEDocking TK 4.2.1.
In the notebook OEDocking.ipynb, section 3.4: I get the following error.
NameError Traceback (most recent call last)
Cell In[13], line 37
32 #Loop over 3D molecules from the input filestream
33 for mcmol in ifs.GetOEMols():
34 #for mcmol in oemols:
35 #Call our docking function
36 # Print score
---> 37 dockedMol, score = dock_molecule( dock, sdtag, num_poses, mcmol )
38 print("{} {} score = {:.4f}".format(sdtag, dockedMol.GetTitle(), score))
40 #Write docked molecules to output filestreamot defined
NameError: name 'dock_molecule' is not defined
This could possibly relate to the dock_molecule method being depreciated in a previous update as I cannot find any documentation relating to this method. In fact under the documentation for the OEDock class, it specifically states "Dock molecules using the "OEDock.DockMultiConformerMolecule"method (https://docs.eyesopen.com/toolkits/python/dockingtk/OEDockingClasses/OEDock.html#OEDocking::OEDock::DockMultiConformerMolecule).