sokrypton / sokrypton/ColabFold

colabfold_search bug in batch mode (i.e. when using multi-sequences MSA as input)

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Description

Expected Behavior

When used in batch mode and searching also for templates, colabfold_search should generated a a3m for each input query sequence and an pdb-hit-file fro templates. Also see related issue https://github.com/sokrypton/ColabFold/issues/522 about the misuse of the pdb-hit-file when using colabfold_batch with results from a batch colabfold_search run.

Current Behavior

colabfold_search returns an error stating the pdb-hit-file (pdb100_230517.m8) does not exist. Actually it exists, but it has been renamed when processing the first query sequence.

Steps to Reproduce (for bugs)

colabfold_search --threads 8 --db-load-mode 2 --use-templates 1 --db2 pdb100_230517 all.fasta ${COLABFOLD_DB} msas

ColabFold Output (for bugs)

File "/...../ColabFold/1.5.3/bin/colabfold_search", line 8, in
sys.exit(main())
File "/....../ColabFold/1.5.3/venv/lib/python3.10/site-packages/colabfold/mmseqs/search.py", line 378, in main
os.rename(
FileNotFoundError: [Errno 2] No such file or directory: 'msas/pdb100_230517.m8' -> 'msas/DnaN_AE003852.1_1006539_1005943_pdb100_230517.m8'

Context

$ head all.fasta
>DnaN_AE003852.1_100634_99867
MKFTIERSHLIKPLQQVSGTLGGRASLPILGNLLLKVEENQLSMTATDLEVELISRVTLEGEFEAGSITVPARKFLDICRGLPDSAVITVLLEGDRIQVRSGRSRFSLATLPASDFPNIEDWQSEVQVSLTQAELRGLIEKTQFSMANQDVRYYLNGMLFEIDGTTLRSVATDGHRMAVAQAQLGADFAQKQIIVPRKGVLELVKLLDAPEQPVVLQIGHSNLRAEVNHFVFTSKLVDGRFPDYRRVLPQHTSKTLQTGCEELRQAFSRAAILSNEKFRGVRVNLADNGMRITANNPEQEEAEELLDVSFEGEPIEIGFNVSYILDVLNTLRCDNVRVSMSDANASALVENVDDDSAMYVVMPIRL:MIDTHAHVYASEFDHDRDEVIARARQVGIEKILMPNIDLNSIAPMLATEKAYPDLCHSMMGLHPCYVDANVKQTLATIYEWFSRHTFIAVGEIGIDLYWDKTFKAEQEMAFLTQLNWAKELDLPVVIHTRDSLNETLALLKQAQDGRLRGVFHCFGGSVDEAKAINDLGFHLGIGGVSTFKNSGMDQVIPQLDLNYVILETDCPYLAPVPHRGKRNEPMLTHLISEKVAQLRSLPLGEVIKITNNNSKALFGLDK
>DnaN_AE003852.1_1006539_1005943
MKFTIERSHLIKPLQQVSGTLGGRASLPILGNLLLKVEENQLSMTATDLEVELISRVTLEGEFEAGSITVPARKFLDICRGLPDSAVITVLLEGDRIQVRSGRSRFSLATLPASDFPNIEDWQSEVQVSLTQAELRGLIEKTQFSMANQDVRYYLNGMLFEIDGTTLRSVATDGHRMAVAQAQLGADFAQKQIIVPRKGVLELVKLLDAPEQPVVLQIGHSNLRAEVNHFVFTSKLVDGRFPDYRRVLPQHTSKTLQTGCEELRQAFSRAAILSNEKFRGVRVNLADNGMRITANNPEQEEAEELLDVSFEGEPIEIGFNVSYILDVLNTLRCDNVRVSMSDANASALVENVDDDSAMYVVMPIRL:MEKHSHKEDWIAILTGTFLVAQGVYFLQAGQLLTGGTTGLALLMTQFLPLTFGVLYFLSNCPFYLLAWKRFGARFAFNSAISGALVSIFADHLAMLITLEKVNVVYCAVAGGLLMGLGMLILFRHRSSLGGFNVLCLFIQDRFGISVGKSQMAIDGLILLASFFFVSPLTIGLSILGAFLLNIVLAMNHKPSRYRVIY
>DnaN_AE003852.1_1021527_1021997
MKFTIERSHLIKPLQQVSGTLGGRASLPILGNLLLKVEENQLSMTATDLEVELISRVTLEGEFEAGSITVPARKFLDICRGLPDSAVITVLLEGDRIQVRSGRSRFSLATLPASDFPNIEDWQSEVQVSLTQAELRGLIEKTQFSMANQDVRYYLNGMLFEIDGTTLRSVATDGHRMAVAQAQLGADFAQKQIIVPRKGVLELVKLLDAPEQPVVLQIGHSNLRAEVNHFVFTSKLVDGRFPDYRRVLPQHTSKTLQTGCEELRQAFSRAAILSNEKFRGVRVNLADNGMRITANNPEQEEAEELLDVSFEGEPIEIGFNVSYILDVLNTLRCDNVRVSMSDANASALVENVDDDSAMYVVMPIRL:MPKQKASYEALLEEVVETLKHSPDGVNEIVESSAKYVDAANDLTKDELALISAYVKADLKEFSQSFEQSKSSPFYLMITNSIWQGLLDITDRTKVEWVELFADLEHQGLYQAGDMIGLGVLICDQCGHKTEFNHPTEIEPCSQCGGKAFSRQPLKP

Your Environment

Colabfold release 1.5.3

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 in colabfold/mmseqs/search.py at the os.rename call around line 378 shown in the traceback, and reproduce with the provided colabfold_search command and all.fasta input. Done means batch mode creates an a3m for each query sequence and preserves a usable pdb-hit-file for template searches.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
bioinformatics, cli
Issue type
Bug
Difficulty
3/5
Estimated time
1-2 days
Activity status
Stale
Clarity
Clearly specified
Newbie friendliness
45/100

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