ADL: Trouble with viewing interactions..!!!

namita at ncbs.res.in namita at ncbs.res.in
Wed Mar 26 02:29:08 PDT 2008


Hi All

Thanks everyone for responding to the queries.
I have one more doubt. Every time i finish the whole of the docking
procedure, I try to view the interactions between the ligand and the
receptor
(Analyze -> Docking -> Show interactions)

But it opens up a Python shell window and shows me the following errors...

File "/usr/local/MGLTools-1.4.6/MGLToolsPckgs/ViewerFramework/VF.py", line
714, in tryto
    result = apply( command, args, kw )
  File
"/usr/local/MGLTools-1.4.6/MGLToolsPckgs/AutoDockTools/autoanalyzeCommands.py",
line 1922, in doit
    self.build()
  File
"/usr/local/MGLTools-1.4.6/MGLToolsPckgs/AutoDockTools/autoanalyzeCommands.py",
line 1759, in build
    self.intDescr = InteractionDescriptor(lig, macro, percentCutoff)
  File
"/usr/local/MGLTools-1.4.6/MGLToolsPckgs/MolKit/interactionDescriptor.py",
line 44, in __init__
    self.build(detect_pi=detect_pi)
  File
"/usr/local/MGLTools-1.4.6/MGLToolsPckgs/MolKit/interactionDescriptor.py",
line 51, in build
    self.buildHydrogenBonds()           #
  File
"/usr/local/MGLTools-1.4.6/MGLToolsPckgs/MolKit/interactionDescriptor.py",
line 117, in buildHydrogenBonds
    lig_gly_res = d['lig_hb_gly_res'] = lig_hb_res.get(lambda x:
x.type=='GLY')
UnboundLocalError: local variable 'lig_hb_res' referenced before assignment

Could anyone please help me fix these errors. I tried changing the Grid
and Docking parameters. But its of no help.

Thanks in advance
Namitha
NCBS,TIFR
Bangalore
India.



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