Error upon running demo

[DennisDannecker]

I have created the meetu environment as described in the documentation.

When I run the demo, I get this error output:

(meetu) dennis@dennis-desktop:~/Downloads/meetdock-master$ python meetdockAZ.py WELCOME TO MEETDOCK AZ This will do a naive sampling and then score it through our knowledge-based, electrostatic and VDW calculations altogether combined with machine learning (Random Forrest). See our report for more details about how the model has been trained.

Be carefull: Parsing your arguments has not been implemented yet !

If you want to run the demo, press [y], else press [n] (demo: ~ 10mn)y Starting the demo: All your results will show up in ./out/ . On a decently recent computer you can expect ~ 3 mn of computation time The sampling will be done using TEAM6 naive software Receptor: 1j5prec.pdb Ligand: 1j5plig.pdb outputdir: /home/dennis/Downloads/meetdock-master/out/ nbrot: 4 nbx: 3 nby: 3 nbz: 3 python3 /home/dennis/Downloads/meetdock-master/lib/sampling6/Tools/confsGenerator.py -r /home/dennis/Downloads/meetdock-master/data/1j5prec.pdb -l /home/dennis/Downloads/meetdock-master/data/1j5plig.pdb -p /home/dennis/Downloads/meetdock-master/lib/sampling6/Tools -nbPt 4 -XRota 3 -YRota 3 -ZRota 3 -minimize False -jet False ###################################################### Début du sampling naïf : ###################################################### receptor pdb: 1j5prec.pdb ligand pdb: 1j5plig.pdb

###################################################### Deplacement des proteines à leur position initiales : ###################################################### Calcul CDM du recepteur apres translation : {'x': 29.0993275168, 'y': 18.2537360179, 'z': 23.6017454139, 'r': 36.37991125311618} Calcul CDM du ligand apres translation : {'x': 68.6721669511, 'y': 18.2537360179, 'z': 23.6017454139, 'r': 36.292255698040194}

###################################################### Rotation du ligand autour du récepteur: ###################################################### ***Traitement terminé ! MultiProcessing available Running on 4 threads Computing scores for 1j5plig_103.pdb Computing scores for 1j5plig_51.pdb Computing scores for 1j5plig_2.pdb Computing scores for 1j5plig_30.pdb Computing scores for 1j5plig_111.pdb Computing scores for 1j5plig_110.pdb Computing scores for 1j5plig_69.pdb Computing scores for 1j5plig_3.pdb Computing scores for 1j5plig_31.pdb Computing scores for 1j5plig_5.pdb Computing scores for 1j5plig_128.pdb Computing scores for 1j5plig_44.pdb Computing scores for 1j5plig_87.pdb Computing scores for 1j5plig_1.pdb Computing scores for 1j5plig_62.pdb Computing scores for 1j5plig_82.pdb ... [] Index([], dtype='object') Empty DataFrame Columns: [] Index: [] Traceback (most recent call last): File "/home/dennis/anaconda3/envs/meetu/lib/python3.6/site-packages/pandas/core/indexes/base.py", line 2657, in get_loc return self._engine.get_loc(key) File "pandas/_libs/index.pyx", line 108, in pandas._libs.index.IndexEngine.get_loc File "pandas/_libs/index.pyx", line 132, in pandas._libs.index.IndexEngine.get_loc File "pandas/_libs/hashtable_class_helper.pxi", line 1601, in pandas._libs.hashtable.PyObjectHashTable.get_item File "pandas/_libs/hashtable_class_helper.pxi", line 1608, in pandas._libs.hashtable.PyObjectHashTable.get_item KeyError: 'pdb'

During handling of the above exception, another exception occurred:

Traceback (most recent call last): File "meetdock", line 143, in run_meetdock(mypath=mypath, myoutdir=myoutdir, ligChain="A", recChain="B", shape = shape, electro = electro, jones =jones, proba =proba, pH =pH, dist =dist, depth =depth, thread=thread) File "meetdock", line 136, in run_meetdock mydf = mydf.set_index("pdb") File "/home/dennis/anaconda3/envs/meetu/lib/python3.6/site-packages/pandas/core/frame.py", line 4178, in set_index level = frame[col]._values File "/home/dennis/anaconda3/envs/meetu/lib/python3.6/site-packages/pandas/core/frame.py", line 2927, in getitem indexer = self.columns.get_loc(key) File "/home/dennis/anaconda3/envs/meetu/lib/python3.6/site-packages/pandas/core/indexes/base.py", line 2659, in get_loc return self._engine.get_loc(self._maybe_cast_indexer(key)) File "pandas/_libs/index.pyx", line 108, in pandas._libs.index.IndexEngine.get_loc File "pandas/_libs/index.pyx", line 132, in pandas._libs.index.IndexEngine.get_loc File "pandas/_libs/hashtable_class_helper.pxi", line 1601, in pandas._libs.hashtable.PyObjectHashTable.get_item File "pandas/_libs/hashtable_class_helper.pxi", line 1608, in pandas._libs.hashtable.PyObjectHashTable.get_item KeyError: 'pdb' mv: cannot stat './out/MeetDockOne_results.csv': No such file or directory mv: cannot stat './out/MeetDockOne_results.png': No such file or directory

Any idea what is going on. Why would there be no key corresponding to "pdb"?