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ihmwg / ModelCIF

mmCIF-based extension dictionary for computed structure models
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per-atom PAE scores #20

Closed aozalevsky closed 1 week ago

aozalevsky commented 1 week ago

models.qa_metric.LocalPairwise is defined on the per-residue level, but as @arogozhnikov explained in https://github.com/chaidiscovery/chai-lab/issues/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 commented 1 week ago

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 https://github.com/chaidiscovery/chai-lab/issues/52 I think we can close this one as redundant?

aozalevsky commented 1 week ago

sure