sokrypton / sokrypton/ColabFold
Local MSA results different from MSA server
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Description
Expected Behavior
I expect using colabfold_search with locally prepared DBs to give the same MSA results as those using colabfold_batch with the MSA server.
Current Behavior
The two give different MSA results given the same input .fasta.
Steps to Reproduce (for bugs)
-
Install
colabfold==1.5.5viapipto a fresh newmambaenvironment (python==3.11.10). -
Build
mmseqs2of commit71dd32ec43e3ac4dabf111bbc4b124f1c66a85f1following ColabFold README. -
Execute the following to set up the DBs:
MMSEQS_NO_INDEX=1 bash setup_databases.sh $colabfold_db_dirwhere I use the
mmseqs2built from step 2 for thetsv2exprofiledbcommands. -
Prepare a sample
.fastafile (saysample.fasta) of a single protein sequence. -
Get a locally generated MSA by:
colabfold_search --mmseqs $mmseqs sample.fasta $colabfold_db_dir out_local # $mmseqs == mmseqs2 executable from step 2 # Adding args `--db2 pdb100_230517` gave no change in the MSA outputs. -
Independently, get a MSA generated by querying the server like:
colabfold_batch sample.fasta out_server --msa-only -
Compare the
.a3mfiles generated from steps 5 and 6.
ColabFold Output (for bugs)
Omitted; I can attach outputs if necessary.
Context
I want to reproduce results from ColabFold notebooks on my local machine.
Your Environment
- Git commit used: e2ca9e8f992cd65c986de5b64885d5572d8b8ad9
where I used the ColabFold code only for executingsetup_databases.sh. Forcolabfold_{search,batch}commands, I usedv1.5.5installed viapip. - Operating system and version: Red Hat Enterprise Linux 9.3 (Plow)
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 reproducing the comparison with colabfold_search and colabfold_batch using the sample.fasta and locally prepared databases from setup_databases.sh. Compare the generated .a3m files while checking the reported ColabFold and mmseqs2 versions; the issue is done when equivalent local and server runs produce matching MSA results or the discrepancy is explained.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- bioinformatics
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100