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 Post subject: Multiple dlg files!
PostPosted: Mon Jun 14, 2010 5:40 am 
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Hi,
I am trying raccoon for virtual screening on windows XP with MGLTools 1.5.4 and autodock 4.2. I uploaded 7 molecules individually and also together from a directory. In both cases 7 docking jobs were created in a folder. To start screening I ran RunVS file but i had to paste autogrid and autodock programs manually in each 7 folders to get the job done. Is it correct way of doing things. Now when the calculations are done and 7 dlg files are created how do i compile them into one or is there any way of analysing the results. Previously i used summarize_results4.pyc in DOS shell to read dlg file created for single ligand. Now when i have 7 dlg files,how should i analyse?
Kindly advice us!!

Manish


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PostPosted: Fri Jun 18, 2010 9:02 am 
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hi
i was able to read multiple dlg files by keeping all of them in one folder and running summarize_results4.py through cmd prompt.but i got the following error
ValueError: input vector length mismatch.
i saw in one post (http://mgldev.scripps.edu/pipermail/aut ... 05246.html) that this is due to : "discrepancy between the number of atoms in the ligand in the different docking log files in the directory you specified with '-d'." Could any one please advice us how to get around this problem? where the mistake lies?

manish


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