Autodock problem related to dpf file (Windows)

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Autodock problem related to dpf file (Windows)

Postby mhernick » Sat Apr 19, 2014 7:02 pm

I am having trouble using autodock in PyRx. I can run Autogrid with no problems. When I try to run Autodock it seems from the log that it is having trouble locating the dpf file:

File "C:\Program Files (x86)\PyRx\lib\site-packages\PyRx\vsModel.py", line 463, in PrepareDPF
self.dpo.write42(dpf_filename, docking_algorithm_parameter_list)
File "C:\Program Files (x86)\PyRx\lib\site-packages\AutoDockTools\DockingParameters.py", line 1296, in write42
dpf_ptr = open(filename, 'w')
IOError: [Errno 2] No such file or directory: u'C:\\Users\\mhernick\\.mgltools\\PyRx\\Macromolecules\\MshB\\GNI_docking...\\MshB_GNI_docking....dpf'


I notice that there is no .dpf file in the folder that has been created. Is there something I need to do to prepare the .dpf file?

Thanks,
Marcy
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Re: Autodock problem related to dpf file (Windows)

Postby sargis » Sat Apr 19, 2014 11:49 pm

Thanks for the message Marcy. This has been fixed in the latest version of PyRx - http://pyrx.sourceforge.net/blog/107-py ... nouncement

You can either upgrade PyRx to the latest version or rename this ligand using Windows File Explorer to a shorter name, say GNI. This ligand file is located at C:\Users\mhernick\.mgltools\PyRx\Ligands. PyRx 0.9.1 for Windows is currently only $59.99 and it includes many new features and bug fixes - https://sites.fastspring.com/pyrx/instant/pyrx

Please let me know if you have question or need more information.

Thank you for using PyRx!
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Re: Autodock problem related to dpf file (Windows)

Postby mhernick » Sun Apr 20, 2014 1:57 pm

Thank you Sargis!! Autodock now runs using the shortened ligand name. I'll probably also go ahead and purchase the upgraded version.

Thanks again for your quick response!

Marcy
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