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Compute_Autodock41_score.py as a standalone scoring function
http://mgl.scripps.edu/forum/viewtopic.php?f=11&t=2470
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Author:  Romain [ Wed Sep 25, 2013 12:41 pm ]
Post subject:  Compute_Autodock41_score.py as a standalone scoring function

Hi !
This is an old thread,
but I just hit the same error as well.
Does anyone know what I could be doing wrong, or places to look because there are no answers to this topic ?

Patrick.kingsby wrote:
While trying to run compute_AutoDock41_score.py, we encountered an error with the following message:

Traceback (most recent call last):
File "compute_AutoDock41_score.py", line 160, in <module>
ms.add_entities(receptor.allAtoms)
File "/home/danan/PyAutoDock/MolecularSystem.py", line 259, in add_entities
adapter = Adapters[str(entity_set.__class__)](entity_set)
KeyError: "<class 'MolKit.molecule.AtomSet'>"

We have converted the pdb files for the ligand and the protein into pdbqt files using prepare_ligand4.py and prepare_receptor4.py.
Would you please let us know how to fix the problem?

Thank you very much !

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