Filename mismatch after PyRx update (Windows)

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Filename mismatch after PyRx update (Windows)

Postby mhernick » Sun Apr 20, 2014 8:33 pm

I was able to run Autodock 4.2 via PyRx version 0.8 with no errors. After updating to PyRx 0.9, I am now getting the below warning when I run Autodock:

C:\Program Files (x86)\MGLTools-1.5.6\autodock4.exe: WARNING: Filename mismatch: "mshb.maps.fld" :: "..\mshb.maps.fld"
DPF> elecmap ..\mshb.e.map # electrostatics map

C:\Program Files (x86)\MGLTools-1.5.6\autodock4.exe: WARNING: Filename mismatch: "mshb.maps.fld" :: "..\mshb.maps.fld"
DPF> desolvmap ..\mshb.d.map # desolvation map

C:\Program Files (x86)\MGLTools-1.5.6\autodock4.exe: WARNING: Filename mismatch: "mshb.maps.fld" :: "..\mshb.maps.fld"
DPF> move ..\..\..\Ligands\gni.pdbqt # small molecule

1,4-interactions will be _ignored_ in the non-bonded internal energy calculation.

Ligand PDBQT file = "..\..\..\Ligands\gni.pdbqt"

Is this because I did not delete all of the old files from when I was running on PyRx 0.8?

Thanks,
Marcy
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Re: Filename mismatch after PyRx update (Windows)

Postby sargis » Sun Apr 20, 2014 9:36 pm

Thank you for updating to PyRx 0.9. I'll be happy to help you with this. You can safely ignore these WARNING messages. These messages are printed because autogrid4.exe was run at one directory level higher ("..\") than autodock4.exe. As far as I know, PyRx version 0.8 with Autodock 4.2 prints similar warnings as well.

Was PyRx 0.9 able to run AutoDock and show results? If not, could you please use File -> Export menu and send me PyRx_workspace.tar.gz it generates.

Thank you for using PyRx!
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Re: Filename mismatch after PyRx update (Windows)

Postby mhernick » Sun Apr 20, 2014 9:58 pm

It appears to run AutoDock, but it does not display any results. I have exported the file you requested and have tried to attach it to this response. I will also try to find your email address in case it doesn't attach.

Thank you for all of your help!
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Re: Filename mismatch after PyRx update (Windows)

Postby sargis » Sun Apr 20, 2014 10:07 pm

You are very welcome Marcy. My email address dallakyans@gmail.com. Please let me know if you have questions or need more information.
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