ADL: could someone pls help me

namita at ncbs.res.in namita at ncbs.res.in
Thu Mar 27 04:31:17 PDT 2008


hi all
i think i have posted this query before too. i found the same doubt in tha
mailing list archives too but not a solution for it.
I have been trying to dock a cytochrome P450 model with a fatty acid
ligand. Till the docking part i get no errors but once its done and i try
to view the results i get a couple of errors.

Traceback (most recent call last):
  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

I have tried changing the grid specifications and many other parameters
but cant find a solution to this problem.

any help would be greatly appreciated.

thanks
namitha



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