From: Ragnar T. <rth...@gm...> - 2012-10-26 21:25:24
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I have a problem when running the autodock plugin for PyMOL. I followed the tutorial at http://www.pymolwiki.org/index.php/Autodock_plugin. When I prepare the ligand I get the following error output: Batch: /usr/lib/python2.7/site- packages/MGLToolsPckgs/AutoDockTools/Utilities24/prepare_ligand4.py -l /home/ragnar/pymol/EFP.ligand.pdb -o /home/ragnar/pymol/EFP.pdbqt -A checkhydrogens swig/python detected a memory leak of type 'BHtree *', no destructor found. Traceback (most recent call last): File "/usr/lib/python2.7/site- packages/MGLToolsPckgs/AutoDockTools/Utilities24/prepare_ligand4.py", line 207, in <module> if a.coords!=coord_dict[a]: bad_list.append(a) KeyError: <Atom instance> EFP.ligand:A:EFP999:HN Software versions: PyMOL 1.5.0.1 mgltools 1.5.4 autodock/autogrid 4.2.3 audodock vina 1.1.2 Any help appreciated... Regards, Rthomsen |