Update to use recent versions of Vina and Autodock in PyRx?

Virtual Screening software for Computational Drug Discovery

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Update to use recent versions of Vina and Autodock in PyRx?

Forum: General Discussion

Creator: Stephen Haines

Created: 2024-09-04

Updated: 2024-09-05

Stephen Haines - 2024-09-04

Is PyRx going to be updated to support later (and much faster) versions of Autodock and Vina, e,g, Vina-GPU?

Or would simply replacing the executables in the PyRx program folder work?

Stephen

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Sarkis Dallakian - 2024-09-04

Good question. I was thinking to include latest versions of Autodock and Vina in the next version of PyRx. I hope simply replacing the executables in the PyRx program folder works, but I haven't tried it yet.

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Stephen Haines - 2024-09-04

Thanks, I'll be interested to hear how you get on with your testing of the new versions of Autodock and Vina. Do you have an estimated release date for the next version of PyRx?

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- Sarkis Dallakian - 2024-09-05
  
  There is no estimated release date for the next version of PyRx yet. I'm planning to transition from python2 to python3 and that's taking too much time.
  
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Stephen Haines - 2024-09-05

OK, thanks. I look forward to the new python3 version, when it's released.

I'll have a play with replacing the Vina and Autodock executables with newer versions in PyRx 1.1.

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