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DeepGraphLearning / torchdrug

A powerful and flexible machine learning platform for drug discovery
https://torchdrug.ai/
Apache License 2.0
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How to handle multiple chains in protein structure #214

Open YanjingLiLi opened 11 months ago

YanjingLiLi commented 11 months ago

Hi, when dealing with a protein structure with several chains, how does Protein class handle that? Does it connect all chains eg. a concatenated residue types list?

KiddoZhu commented 11 months ago

Hi! It concatenates all chains, but you can distinguish them by protein.chain_id, which is a per-residue property.