From owner-chemistry@ccl.net Tue Jul 15 11:36:00 2008
From: "Gianluca Rossato gianluca.rossato.!=!.gmail.com" <owner-chemistry!=!server.ccl.net>
To: CCL
Subject: CCL: Autodock4 error message parsing dlg output file
Message-Id: <-37352-080715052640-27098-QTSK6M3f/1F8NgNs+FMNPg!=!server.ccl.net>
X-Original-From: "Gianluca  Rossato" <gianluca.rossato^gmail.com>
Date: Tue, 15 Jul 2008 05:26:36 -0400


Sent to CCL by: "Gianluca  Rossato" [gianluca.rossato|,|gmail.com]
Hi everyone,
I did a virtual screening using a list of small ligands using Autodock4, I
wrote some c shell scripts to do it automatically and I prepared all the
pdbqt files, grid and input files. The autodock4 script runs properly; Reading the output files with a text editor they looks correct retrieving scoring and energy values as usual.
When I try to analyze the docking output with ADT, in the python shell I
have this error message..

Could someone help me?
Thank you in advance

Gianluca



IDLE 1.2.1      ==== No Subprocess ====
>>> ERROR *********************************************
Traceback (most recent call last):
 File "MGLToolsPckgs/ViewerFramework/VF.py", line 716, in tryto
   result = apply( command, args, kw )
 File "MGLTools-1.5.1/MGLToolsPckgs/AutoDockTools/autoanalyzeCommands.py",
line 2818, in doit
   d.readDlg(dlgFile)
 File "MGLTools-1.5.1/MGLToolsPckgs/AutoDockTools/Docking.py", line 74, in
readDlg
   dlo = DockingLogObject(self, dlgFile)
 File "MGLTools-1.5.1/MGLToolsPckgs/AutoDockTools/Docking.py", line 337, in
__init__
   parser.parse(filename)
 File "MGLTools-1.5.1/MGLToolsPckgs/AutoDockTools/DlgParser.py", line 106,
in parse
   self.match(allLines)
 File "MGLTools-1.5.1/MGLToolsPckgs/AutoDockTools/DlgParser.py", line 219,
in match
   apply(d['func'], (lines,), {})
 File "MGLTools-1.5.1/MGLToolsPckgs/AutoDockTools/DlgParser.py", line 679,
in getModelLines
   self.makeModels(modelList)
 File "MGLTools-1.5.1/MGLToolsPckgs/AutoDockTools/DlgParser.py", line 775,
in makeModels
   clist.append(self.makeModel(curMod))
 File "MGLTools-1.5.1/MGLToolsPckgs/AutoDockTools/DlgParser.py", line 799,
in makeModel
   d['run'] = int((ll)[3])
ValueError: invalid literal for int() with base 10:
'MGLTools-1.5.1/bin/NET/DockingRun_v01_080714/ZINC00013562_NET/ZINC00013562_NET_protein_v02.dpf'