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ihmwg / python-modelcif

Python package for handling ModelCIF mmCIF and BinaryCIF files
MIT License
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per-atom PAE scores #38

Open aozalevsky opened 1 month ago

aozalevsky commented 1 month 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.

benmwebb commented 1 month ago

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 commented 1 month ago

Re-created in https://github.com/ihmwg/ModelCIF/issues/20, but let's keep this one open too because this one will definitely require library support.