issue in the diffdock environment created from .yaml

[SoodabehGhaffari]

Hello, I followed the commands on the Github and created the diffdock environment from environment.yml. However, when I run the code such inference.py, it says there is "torch_cluster". I believe there is some missing libraries in the .yml file. Can you help me with that?

Thank you Best Regards Soodabeh

[stan1233]

I have encountered this problem too

[Alain-chavanieu]

Hello I tried to set up the new vversion DiffDock L. Same, with yml many libraries were missing . Mainly in my case all the torch, pytoch etc... Some issue also with openfold (the old C++17 problem). My Linux station is Cuda 12.0 which does not help :) . I am now working around the torch compatibilities

[SoodabehGhaffari]

I solved the issue by manually installing the commands in the file .yml. Hope this helps!

Soodabeh

On Mon, Mar 18, 2024 at 12:46 PM Alain-chavanieu @.***> wrote:

Hello I tried to set up the new vversion DiffDock L. Same, with yml many libraries were missing . Mainly in my case all the torch, pytoch etc... Some issue also with openfold (the old C++17 problem). My Linux station is Cuda 12.0 which does not help :) . I am now working around the torch compatibilities

— Reply to this email directly, view it on GitHub https://github.com/gcorso/DiffDock/issues/201#issuecomment-2004427805, or unsubscribe https://github.com/notifications/unsubscribe-auth/ANASVCVQR3W6ZKWQGPJA543YY4K55AVCNFSM6AAAAABEWICTS2VHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDAMBUGQZDOOBQGU . You are receiving this because you authored the thread.Message ID: @.***>

[stan1233]

Thank you for the info. I ll try soon. May you send me the result of your 'conda list torch' and 'conda list cuda' plz. Alain

I've solved the problem; just follow this directly.https://github.com/gcorso/DiffDock/issues/180#issuecomment-1964293481

[Alain-chavanieu]

To stan1233 TY. It s working. Had to struggle with openfold compilation but now ok