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?
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- 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