sokrypton / sokrypton/ColabFold

use MSA and custom template simultaneously?

Open
#326 0 comments 0 reactions 0 assignees View on GitHub

Nobody has claimed this yet.

Dominant language
Jupyter Notebook
Stars
2.9k
Forks
747
PR merge metrics
No merged PRs in 30d

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

Open the contributing guide

First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. 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

Get new issues in your inbox

A short digest of beginner-friendly GitHub issues.