reuse config file in PyRx

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reuse config file in PyRx

Postby rameshg » Wed Jan 18, 2012 10:54 pm

In PyRx, how do I reuse an old config file (that was generated in a previous run) to dock a new set of ligands? Thanks.

RG
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Re: reuse config file in PyRx

Postby sargis » Thu Jan 19, 2012 10:19 pm

Thanks for the post. I just checked the code (vinaWizard.py); it does creates conf.txt from scratch and it doesn't reuse an old config file. For AutoDock 4, PyRx reads old input files and resets grid dimensions. For Vina this can be readily implemented as well. I'll be happy to help if anyone is interested in doing that.


Thank you for using PyRx.
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Re: reuse config file in PyRx

Postby rameshg » Thu Jan 19, 2012 10:34 pm

Hello Sarkis,

If you could help me with that, it would really help me a lot. I really appreciate it. Thanks very much.

Ramesh
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Re: reuse config file in PyRx

Postby sargis » Thu Jan 19, 2012 10:53 pm

Hello Ramesh,

Please Register at https://sourceforge.net/user/registration and send me your Username. I'll add you to PyRx team that would allow you to make changes to the code. I assume that you can code Python and can setup Python development environment. If not, I can direct you to online training materials, if you are interested.

Once this is done, you'll be able to read and make changes to:
http://sourceforge.net/apps/trac/pyrx/b ... rd.py#L383

Let me know if you need more information. Thanks.
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Re: reuse config file in PyRx

Postby jrhaulung » Tue Jan 27, 2015 3:16 am

Dear Sargis:
I am also interested in reusing old config.txt for new set of ligand. Is this option available for newer verion of Pyrx 0.9 (running on 0.8 now)
If I also register in Sourceforge.net, could I also get the pyrx code and learn to add the option myself... :D

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Jrhau
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Re: reuse config file in PyRx

Postby sargis » Tue Jan 27, 2015 5:30 am

jrhaulung wrote: I am also interested in reusing old config.txt for new set of ligand. Is this option available for newer verion of Pyrx 0.9 (running on 0.8 now)
If I also register in Sourceforge.net, could I also get the pyrx code and learn to add the option myself... :D

Dear Jrhau,

In PyRx 0.9 you can set the grid center and dimensions using values from the old config.txt, which is the bulk of config.txt. You can get the pyrx code without registering in Sourceforge.net, but you do need to register to commit changes to pyrx code.

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