sokrypton / sokrypton/ColabFold
use MSA and custom template simultaneously?
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Description
Expected Behavior
I would like to use both MSA and custom templates (one or more) simultaneously.
Current Behavior
I can get MSA or custom templates method to work, but not both.
Steps to Reproduce (for bugs)
colabfold_batch is newest version built on a local workstation running Ubuntu 20.04.
colabfold_batch --amber --templates --num-recycle 5 --use-gpu-relax --msa-mode "MMseqs2 (UniRef+Environmental)" --custom-template-path template/ sequence.csv output/
ColabFold Output (for bugs)
2022-11-02 11:09:15,687 Running colabfold 1.3.0 (979009c4740b398fa817f9e2c8dae2ff832575df)
2022-11-02 11:09:16,288 --max-msa can not be used in combination with AlphaFold2-multimer (--max-msa ignored)
2022-11-02 11:09:18,341 Found 8 citations for tools or databases
2022-11-02 11:09:20,878 Query 1/1: ************************** (length 1288)
2022-11-02 11:09:28,977 Sequence 0 found templates: ['9yzy_B', '9yzy_A', '9yzy_A', '9yzy_B', '9yzy_A', '9yzy_B', '9yzy_A', '9yzy_B']
2022-11-02 11:09:29,773 Running model_3
It seems only a custom template was used, but no MSA was queried.
Context
Your Environment
Include as many relevant details about the environment you experienced the bug in.
- Operating system and version: Ubuntu 20.04.
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 at the colabfold_batch entry point and reproduce the reported command with --templates, --custom-template-path, and the selected --msa-mode. Trace why the output says that no MSA was queried despite finding templates. Done means one run uses both the MSA and custom templates, with output confirming both.
Written by the indexing model from the issue text.
Assessment
- Domain
- bioinformatics, cli
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100