ADL: Trouble with viewing interactions..!!!

Tomek Wlodarski tomek.wlodarski at gmail.com
Thu Mar 27 06:28:10 PDT 2008


Hi Namitha,
This question already was asked on this list - as far as I remember :)
I had the same problem, but after changing to new version of ADT(1.5)
everything should be ok:)
Best,

Tomek

On Wed, Mar 26, 2008 at 10:29 AM,  <namita at ncbs.res.in> wrote:
> 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.
>
>  ________________________________________________
>  --- ADL: AutoDock List  --- http://autodock.scripps.edu/mailing_list ---
>


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