reuse config file in PyRx

[rameshg]

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

[sargis]

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.

[rameshg]

Hello Sarkis,

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

Ramesh

[sargis]

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.