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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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dgl.copy_edge deprecated #69

Open benjileibo opened 1 year ago

benjileibo commented 1 year ago

change to dgl.copy_e() https://docs.dgl.ai/en/0.8.x/generated/dgl.function.copy_edge.html#

Heisenburger2020 commented 8 months ago

change to dgl.copy_e() https://docs.dgl.ai/en/0.8.x/generated/dgl.function.copy_edge.html#

Thank you for your advice on this problem.

By the way, have you met the nan problem? complex_names where Nan encountered

I suspect this results from the data process part, because a lot of warnings has been reported like "rdkit coords could not be generated without using random coords. using random coords now". I do not know how to solve it.

Heisenburger2020 commented 8 months ago

Is there anything I can do to avoid this nan error? Thank you ! image