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Chain names have a max length of 5 #181

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alexcritschristoph opened this issue Feb 14, 2025 · 0 comments · May be fixed by #188
Open

Chain names have a max length of 5 #181

alexcritschristoph opened this issue Feb 14, 2025 · 0 comments · May be fixed by #188

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@alexcritschristoph
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alexcritschristoph commented Feb 14, 2025 •
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When I have a chain ID longer than 5 characters I get:

  File "/usr/local/lib/python3.11/dist-packages/boltz/main.py", line 613, in predict
    process_inputs(
  File "/usr/local/lib/python3.11/dist-packages/lightning_utilities/core/rank_zero.py", line 42, in wrapped_fn
    return fn(*args, **kwargs)
           ^^^^^^^^^^^^^^^^^^^
  File "/usr/local/lib/python3.11/dist-packages/boltz/main.py", line 416, in process_inputs
    raise e
  File "/usr/local/lib/python3.11/dist-packages/boltz/main.py", line 324, in process_inputs
    target = parse_fasta(path, ccd)
             ^^^^^^^^^^^^^^^^^^^^^^
  File "/usr/local/lib/python3.11/dist-packages/boltz/data/parse/fasta.py", line 129, in parse_fasta
    return parse_boltz_schema(name, data, ccd)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/usr/local/lib/python3.11/dist-packages/boltz/data/parse/schema.py", line 852, in parse_boltz_schema
    msa_id=chain_to_msa[chain["name"]],
           ~~~~~~~~~~~~^^^^^^^^^^^^^^^
KeyError: 'Chain'

When my Chain ID is "ChainA". It seems to cap any ID off at 5 characters.

It is very useful to have Chain IDs longer than 5 characters in multimer prediction.
jsilter added a commit that referenced this issue Feb 19, 2025
@jsilter
Fixes GH-181
f1ffc0c 
Change chain name dtype to "O" so it can have arbitrary length.
@jsilter jsilter linked a pull request Feb 19, 2025 that will close this issue
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Fixes GH-181 jwohlwend/boltz
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@alexcritschristoph