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per-atom PAE scores #38

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

per-atom PAE scores #38

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.

@benmwebb
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This would first need to be added to the dictionary at https://github.com/ihmwg/ModelCIF, then of course we can add support here.

@aozalevsky
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Re-created in ihmwg/ModelCIF#20, but let's keep this one open too because this one will definitely require library support.

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