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HannesStark / EquiBind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
MIT License
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Question regarding DGL #8

Closed JSLJ23 closed 2 years ago

JSLJ23 commented 2 years ago

Hi Hannes,

Thank you for this really cool project, as well as contributions to this area of computational drug discovery.

I actually have two questions but I split them into two issues so they can be addressed separately.

This first question is regarding DGL, which I am wondering is this a Graph Deep Learning library that is analogous to TorchGeometric? Is this being used as a substitute to TorchGeometric?

Also, I am running into this error /opt/dgl/src/runtime/tensordispatch.cc:43: TensorDispatcher: dlopen failed: /home/joshua-talo/.conda/envs/equibind/lib/python3.8/site-packages/dgl/tensoradapter/pytorch/libtensoradapter_pytorch_1.10.2.so: cannot open shared object file: No such file or directory

Is there some dependency mismatch that I might be missing?

Thank you.

Regards, Joshua

JSLJ23 commented 2 years ago

Ok, I think this is a DGL issue. https://github.com/dmlc/dgl/issues/3716 I temporarily fixed it by downgrading to pyTorch 1.10.0.