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per-atom PAE scores #20

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aozalevsky opened this issue Sep 24, 2024 · 2 comments
Closed

per-atom PAE scores #20

aozalevsky opened this issue Sep 24, 2024 · 2 comments

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@aozalevsky
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models.qa_metric.LocalPairwise is defined on the per-residue level, but as @arogozhnikov explained in chaidiscovery/chai-lab#52, they estimate per-atom PAEs for ligands and non-canonical amino acids/nucleotides (atom vs residue (for canonical polymers) and atom vs atom for ligands and non-canonical residues). It would be nice if we could extend the qa_metric.LocalPairwise definition.

@gtauriello
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I created a new issue at #21 which should cover this case additionally to all other quality estimates introduced with AF3. If you think that #21 captures everything needed for chaidiscovery/chai-lab#52 I think we can close this one as redundant?

@aozalevsky
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sure

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