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How to do the atom permutation for ligand prediciton? #31

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fuxuliu opened this issue Nov 26, 2024 · 0 comments
Open

How to do the atom permutation for ligand prediciton? #31

fuxuliu opened this issue Nov 26, 2024 · 0 comments

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@fuxuliu
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fuxuliu commented Nov 26, 2024

Hi.

I noticed that Protenix implemented atom permutation.
My question is this: I used Protenix to predict a protein-ligand complex. Now I want to perform atom permutation on some symmetric atoms of the ligand. How can I use your implementation of atom permutation to accomplish this?
Could you provide some examples?

Thanks.

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