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MMCIF utilities #14

Merged
merged 3 commits into from
Oct 17, 2024
Merged

MMCIF utilities #14

merged 3 commits into from
Oct 17, 2024

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AntonOresten
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Adds some utility functions that I converged to while extracting MMCIF data for dataset prep. Not sure if it suits this package since MMCIF dictionaries are very large and they haven't been exposed to the API yet.

However, I think this is the most straight-forward way of e.g. going from the author-assigned chain IDs to taxonomic IDs:

julia> mapmmcif(mmcifdict,
           "_atom_site.auth_asym_id"   => "_atom_site.label_entity_id",
           "_entity_src_gen.entity_id" => "_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id")

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@AntonOresten AntonOresten merged commit a2f128a into main Oct 17, 2024
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@AntonOresten AntonOresten deleted the mmcifutils branch October 17, 2024 13:28
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