sokrypton / sokrypton/ColabFold

mmCIF file missing required field _entity_poly_seq.mon_id

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Description

Hi there,

We are attempting to configure ColabFold to run on an HPC system without internet access using a Singularity container. This requires that we make no external queries and work only with local data. The container is deployed as follows:

singularity run -B $COLABFOLD_DATA_PATH:/cache/colabfold --nv $COLABFOLD_CONTAINER \
        colabfold_batch \
        --data /path/to/alphafold2/params/ \
        --templates \
        --custom-template-path "/path/to/alphafold2/mmcif_files" \
        --local-pdb-path "/cache/colabfold/pdb/divided" \
        --num-models 1 \
        --model-type "alphafold2_multimer_v3" \
        --amber \
        --use-gpu-relax \
        --random-seed 0 \
        <input> <results>

After some time, the run fails with the following:

ValueError: mmCIF file /path/to/alphafold2/mmcif_files/1c58.cif is missing required field _entity_poly_seq.mon_id

We have sourced the alphafold2 mmCIF files using the methods detailed in the public AF2 repo: https://github.com/google-deepmind/alphafold/blob/main/scripts/download_pdb_mmcif.sh as well as directly from https://colabfold.mmseqs.com/. Is there a different accessible source for this data with the required fields?

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  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

Start with the failing file 1c58.cif and the AlphaFold download script and ColabFold source links in the report. Check whether the locally supplied mmCIF contains _entity_poly_seq.mon_id and compare the two reported data sources. Done means identifying a usable source with the required field or documenting the incompatibility clearly.

Written by the indexing model from the issue text.

Assessment

Domain
bioinformatics, hpc
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
25/100

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