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MMCif2Dict doesn't parse all keys in extremely large structures #5136

@jonahZoldan-mfi

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@jonahZoldan-mfi

sys.version
3.13.9 | packaged by conda-forge | (main, Oct 16 2025, 10:31:39) [GCC 14.3.0]

MMCif2Dict does not always parse the cif file correctly. I've listed the one example that I've found so far of this happening and I can add more structures as I find them.

  • 8QO1

In the parsed dictionary, there are no _atom_site keys at all.

I have noticed that in all of these examples, the structure is extremely large.
If this is simply a limitation of MMCif2Dict, I would greatly appreciate knowing the exact reasoning so I could add a check in my code to avoid any KeyError

Thanks!

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