sokrypton / sokrypton/ColabFold
Request on how to generate extra MSA files available from public server vs locally using `colabfold_search`
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Description
Hello ColabFold team!,
First, thank you so much for maintaining, updating and creating ColabFold! I really appreciate your team's efforts!
I noticed that runningcolabfold_batch using the public server as MSA source , I see that the output has 3 types of MSA files namely ( as shown below copied from Ref. #580 ) -- heterodimer_2.a3m , pair.a3m and uniref.a3m files.
However, when I use colabfold_search on my locally created database (database was created about ~6 months ago) I only get the MSA file heterodimer_2.a3m. Passing heterodimer_2.a3m file to colabfold_batch doesn't generate any additional MSA files as above.
So my question is --
- are there scripts/ways to get the
pair.a3manduniref.a3mfiles usingcolabfold_searchon my locally created database? - It will be also great if you can elaborate on what are the contents of
pair.a3manduniref.a3mfiles and how they affect the structure prediction accuracy.
Results from using colabfold_batch where the MSAs come from public server
.
├── cite.bibtex
├── config.json
├── log.txt
├── heterodimer_2.a3m
├── heterodimer_2_coverage.png
├── heterodimer_2.done.txt
├── heterodimer_2_env
│ ├── bfd.mgnify30.metaeuk30.smag30.a3m
│ ├── msa.sh
│ ├── out.tar.gz
│ ├── pdb70.m8
│ ├── templates_101
│ │ ├── 7x8v.cif
│ │ ├── pdb70_a3m.ffdata
│ │ ├── pdb70_a3m.ffindex
│ │ ├── pdb70_cs219.ffdata
│ │ └── pdb70_cs219.ffindex -> pdb70_a3m.ffindex
│ ├── templates_102
│ │ ├── 1t1h.cif
│ │ ├── 2c2l.cif
│ │ ├── 2c2v.cif
│ │ ├── 2f42.cif
│ │ ├── 2oxq.cif
│ │ ├── 5olm.cif
│ │ ├── 6fga.cif
│ │ ├── 6s53.cif
│ │ ├── 7bbd.cif
│ │ ├── 7c96.cif
│ │ ├── 8a58.cif
│ │ ├── pdb70_a3m.ffdata
│ │ ├── pdb70_a3m.ffindex
│ │ ├── pdb70_cs219.ffdata
│ │ └── pdb70_cs219.ffindex -> pdb70_a3m.ffindex
│ └── uniref.a3m
├── heterodimer_2_pae.png
├── heterodimer_2_pairgreedy
│ ├── out.tar.gz
│ ├── pair.a3m
│ └── pair.sh
├── heterodimer_2_plddt.png
├── heterodimer_2_predicted_aligned_error_v1.json
├── heterodimer_2_relaxed_rank_001_alphafold2_multimer_v3_model_1_seed_000.pdb
├── heterodimer_2_relaxed_rank_002_alphafold2_multimer_v3_model_3_seed_000.pdb
├── heterodimer_2_relaxed_rank_003_alphafold2_multimer_v3_model_5_seed_000.pdb
├── heterodimer_2_relaxed_rank_004_alphafold2_multimer_v3_model_2_seed_000.pdb
├── heterodimer_2_relaxed_rank_005_alphafold2_multimer_v3_model_4_seed_000.pdb
├── heterodimer_2_scores_rank_001_alphafold2_multimer_v3_model_1_seed_000.json
├── heterodimer_2_scores_rank_002_alphafold2_multimer_v3_model_3_seed_000.json
├── heterodimer_2_scores_rank_003_alphafold2_multimer_v3_model_5_seed_000.json
├── heterodimer_2_scores_rank_004_alphafold2_multimer_v3_model_2_seed_000.json
├── heterodimer_2_scores_rank_005_alphafold2_multimer_v3_model_4_seed_000.json
├── heterodimer_2_template_domain_names.json
├── heterodimer_2_unrelaxed_rank_001_alphafold2_multimer_v3_model_1_seed_000.pdb
├── heterodimer_2_unrelaxed_rank_002_alphafold2_multimer_v3_model_3_seed_000.pdb
├── heterodimer_2_unrelaxed_rank_003_alphafold2_multimer_v3_model_5_seed_000.pdb
├── heterodimer_2_unrelaxed_rank_004_alphafold2_multimer_v3_model_2_seed_000.pdb
└── heterodimer_2_unrelaxed_rank_005_alphafold2_multimer_v3_model_4_seed_000.pdb
Results from locally created MSA file heterodimer_2.a3m using colabfold_search from local database followed by passing to colabfold_batch
.
├── cite.bibtex
├── config.json
├── log.txt
├── heterodimer_2.a3m
├── heterodimer_2_coverage.png
├── heterodimer_2.done.txt
├── heterodimer_2_pae.png
├── heterodimer_2_plddt.png
├── heterodimer_2_predicted_aligned_error_v1.json
├── heterodimer_2_relaxed_rank_001_alphafold2_multimer_v3_model_1_seed_000.pdb
├── heterodimer_2_relaxed_rank_002_alphafold2_multimer_v3_model_5_seed_000.pdb
├── heterodimer_2_relaxed_rank_003_alphafold2_multimer_v3_model_3_seed_000.pdb
├── heterodimer_2_relaxed_rank_004_alphafold2_multimer_v3_model_2_seed_000.pdb
├── heterodimer_2_relaxed_rank_005_alphafold2_multimer_v3_model_4_seed_000.pdb
├── heterodimer_2_scores_rank_001_alphafold2_multimer_v3_model_1_seed_000.json
├── heterodimer_2_scores_rank_002_alphafold2_multimer_v3_model_5_seed_000.json
├── heterodimer_2_scores_rank_003_alphafold2_multimer_v3_model_3_seed_000.json
├── heterodimer_2_scores_rank_004_alphafold2_multimer_v3_model_2_seed_000.json
├── heterodimer_2_scores_rank_005_alphafold2_multimer_v3_model_4_seed_000.json
├── heterodimer_2_template_domain_names.json
├── heterodimer_2_unrelaxed_rank_001_alphafold2_multimer_v3_model_1_seed_000.pdb
├── heterodimer_2_unrelaxed_rank_002_alphafold2_multimer_v3_model_5_seed_000.pdb
├── heterodimer_2_unrelaxed_rank_003_alphafold2_multimer_v3_model_3_seed_000.pdb
├── heterodimer_2_unrelaxed_rank_004_alphafold2_multimer_v3_model_2_seed_000.pdb
├── heterodimer_2_unrelaxed_rank_005_alphafold2_multimer_v3_model_4_seed_000.pdb
└── templates
├── 1t1h.cif
├── 2c2l.cif
├── 2c2v.cif
├── 2f42.cif
├── 2oxq.cif
├── 5olm.cif
├── 6fga.cif
├── 6s53.cif
├── 7bbd.cif
├── 7c96.cif
├── 7x8v.cif
├── pdb70_a3m.ffdata
├── pdb70_a3m.ffindex
├── pdb70_cs219.ffdata
└── pdb70_cs219.ffindex
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 by tracing the colabfold_search and colabfold_batch entry points and comparing the listed public-server and local output trees. Check how heterodimer_2.a3m, pair.a3m, and uniref.a3m are produced; done means documenting whether local generation supports both files and explaining their roles.
Written by the indexing model from the issue text.
Assessment
- Domain
- bioinformatics
- Issue type
- Documentation
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 30/100