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SAscorer looks for fpscores in hard-coded path #1

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paulsonak opened this issue Nov 21, 2023 · 1 comment
Open

SAscorer looks for fpscores in hard-coded path #1

paulsonak opened this issue Nov 21, 2023 · 1 comment

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@paulsonak
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Hi,
I tried to run the example in the readme to process CrossDock molecules, but the sascorer.py file tries to look up fpscores in a hard-coded path, /srv/home/mahdi.ghorbani/FragDiff/fpscores.pkl.gz. Is this file available somewhere, or can I generate it myself? Thanks,
Amanda
@ghorbanimahdi73
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Hi Amanda,
Thanks for reaching out. I've added the fpscores.pkl.gz file in the latest push to the repository. You can find it here. Please let me know if you encounter any issues or have further questions.

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@ghorbanimahdi73 @paulsonak