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
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 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