How can I get rid of old ligands?

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How can I get rid of old ligands?

Postby M Indarte » Tue Sep 07, 2010 5:53 pm

Sargis,

When I open PyRx and I click on the TABLES tab, all the ligands converted into pdbqt files appear on th escreen, even if they were deleted from the "etc" folder. Is there any way to start fresh when I open PyRx. I also see old docking results...

Thanks a lot!

M.
MI
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Re: How can I get rid of old ligands?

Postby sargis » Tue Sep 07, 2010 6:10 pm

Thanks for the question Martin. You can start PyRx with a clean workspace by removing or renaming .mgltools\PyRx folder from your home directory. You can also remove db.sqlite3 from there if you want to start PyRx with a clean database with no tables.
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Re: How can I get rid of old ligands?

Postby M Indarte » Tue Sep 07, 2010 6:30 pm

Cool, so if I cut and paste that folder in some other place, a new .mgl will be generated with new data and results (after I run my dockings)?

Also, I am sending you an email with LOTS of stuff for the editor. I bet you will love it.
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Re: How can I get rid of old ligands?

Postby sargis » Tue Sep 07, 2010 10:04 pm

Thanks a lot Martin! Yes, you can remove the old .mgltools\PyRx and PyRx would create a new folder there and use it as a clean workspace. Users can also use Edit -> Preferences and tell PyRx to use a new folder as a workspace. I haven't tested this well though. Thanks!
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