Bug reported in PyRx 1.1 log (which doesn't prevent docking with Vina)

[Stephen Haines]

Hi Sargis

The following error message occurs in the PyRx logger window for every docking run I perform with Vina. It doesn't seem to affect docking, but it would be nice for it to be fixed so PyRx doesn't switch to the logger tab after each run.

ERROR|2025-06-11 13:08:55,207|Open D:\Docking\PyRx\Macromolecules\3ksc_prolegumin_abc_chains\quercetin_3-d-glucoside_uff_e=608.66_out.pdbqt for details.
local variable 'targetName' referenced before assignment

Regards
Stephen

[Sarkis Dallakian]

Hi Stephen,

It seems to happen because D:\Docking\PyRx doesn't include 'workspace'. You can fix it by replacing D:\Docking\PyRx with D:\Docking\PyRx_workspace, for instance.

I'll look into fixing this in the next release.

Thanks,
Sargis

[Stephen Haines]

Thanks, that worked.
Cheers
Stephen

[Stephen Haines]

Hi Sarkis

Just a follow up question.

If I have two workspace folders called PyRx_workspace_project1 and PyRx_workspace_project2, can I switch between them by editing the PyRx preferences and choosing the appropriate folder for the AutoDock workspace, and still avoid the logging error?

Thanks
Stephen

[Sarkis Dallakian]

Hi Stephen,

Yes, you need to restart PyRx for it to pick up the new workspace. It is better to use multiple workspaces rather than one big one for performance.