sokrypton / sokrypton/ColabFold
colabfold_batch misuses templates from pdb-hit-file when run locally
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Description
Expected Behavior
When running colabfold_batch, all templates found by colabfold_search in batch mode (multiple query sequence in single multi-fasta file) should be used appropriately (templates found for a given query sequence used when predicting structure for the corresponding a3m MSA)
Current Behavior
colabfold_batch takes only the first 20 unique pdb id from the pdb-hit-file and puts them in the templates/ folder. Yet the pdb-hit-file generated by colabfold_search contains hits for all input query sequences. (See related issue https://github.com/sokrypton/ColabFold/issues/523 about a bug in colabfold_search with templates. I could go further the colabfold_search step with little trick)
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_batch --num-recycle 12 --templates --pdb-hit-file msas/pdb100_230517.m8 --local-pdb-path ${COLABFOLD_DB}/pdb/divided/ msas/ results/
Context
all.fasta
$ cat all.fasta
>DnaN_AE003852.1_100634_99867
MKFTIERSHLIKPLQQVSGTLGGRASLPILGNLLLKVEENQLSMTATDLEVELISRVTLEGEFEAGSITVPARKFLDICRGLPDSAVITVLLEGDRIQVRSGRSRFSLATLPASDFPNIEDWQSEVQVSLTQAELRGLIEKTQFSMANQDVRYYLNGMLFEIDGTTLRSVATDGHRMAVAQAQLGADFAQKQIIVPRKGVLELVKLLDAPEQPVVLQIGHSNLRAEVNHFVFTSKLVDGRFPDYRRVLPQHTSKTLQTGCEELRQAFSRAAILSNEKFRGVRVNLADNGMRITANNPEQEEAEELLDVSFEGEPIEIGFNVSYILDVLNTLRCDNVRVSMSDANASALVENVDDDSAMYVVMPIRL:MIDTHAHVYASEFDHDRDEVIARARQVGIEKILMPNIDLNSIAPMLATEKAYPDLCHSMMGLHPCYVDANVKQTLATIYEWFSRHTFIAVGEIGIDLYWDKTFKAEQEMAFLTQLNWAKELDLPVVIHTRDSLNETLALLKQAQDGRLRGVFHCFGGSVDEAKAINDLGFHLGIGGVSTFKNSGMDQVIPQLDLNYVILETDCPYLAPVPHRGKRNEPMLTHLISEKVAQLRSLPLGEVIKITNNNSKALFGLDK
>DnaN_AE003852.1_1006539_1005943
MKFTIERSHLIKPLQQVSGTLGGRASLPILGNLLLKVEENQLSMTATDLEVELISRVTLEGEFEAGSITVPARKFLDICRGLPDSAVITVLLEGDRIQVRSGRSRFSLATLPASDFPNIEDWQSEVQVSLTQAELRGLIEKTQFSMANQDVRYYLNGMLFEIDGTTLRSVATDGHRMAVAQAQLGADFAQKQIIVPRKGVLELVKLLDAPEQPVVLQIGHSNLRAEVNHFVFTSKLVDGRFPDYRRVLPQHTSKTLQTGCEELRQAFSRAAILSNEKFRGVRVNLADNGMRITANNPEQEEAEELLDVSFEGEPIEIGFNVSYILDVLNTLRCDNVRVSMSDANASALVENVDDDSAMYVVMPIRL:MEKHSHKEDWIAILTGTFLVAQGVYFLQAGQLLTGGTTGLALLMTQFLPLTFGVLYFLSNCPFYLLAWKRFGARFAFNSAISGALVSIFADHLAMLITLEKVNVVYCAVAGGLLMGLGMLILFRHRSSLGGFNVLCLFIQDRFGISVGKSQMAIDGLILLASFFFVSPLTIGLSILGAFLLNIVLAMNHKPSRYRVIY
>DnaN_AE003852.1_1021527_1021997
MKFTIERSHLIKPLQQVSGTLGGRASLPILGNLLLKVEENQLSMTATDLEVELISRVTLEGEFEAGSITVPARKFLDICRGLPDSAVITVLLEGDRIQVRSGRSRFSLATLPASDFPNIEDWQSEVQVSLTQAELRGLIEKTQFSMANQDVRYYLNGMLFEIDGTTLRSVATDGHRMAVAQAQLGADFAQKQIIVPRKGVLELVKLLDAPEQPVVLQIGHSNLRAEVNHFVFTSKLVDGRFPDYRRVLPQHTSKTLQTGCEELRQAFSRAAILSNEKFRGVRVNLADNGMRITANNPEQEEAEELLDVSFEGEPIEIGFNVSYILDVLNTLRCDNVRVSMSDANASALVENVDDDSAMYVVMPIRL:MPKQKASYEALLEEVVETLKHSPDGVNEIVESSAKYVDAANDLTKDELALISAYVKADLKEFSQSFEQSKSSPFYLMITNSIWQGLLDITDRTKVEWVELFADLEHQGLYQAGDMIGLGVLICDQCGHKTEFNHPTEIEPCSQCGGKAFSRQPLKP
....
$ cat msas/pdb100_230517.m8
102 4uhd_A 0.196 254 191 6 22 269 23 269 3.809E-45 167 47M5I21M1D42M2D30M2D31M2I32M1D38M
102 6i8w_B 0.187 266 205 4 7 267 45 304 1.259E-41 157 61M4I65M4D64M2I29M1D36M
102 5egn_E 0.211 265 199 4 5 266 1 258 2.832E-40 153 15M2I46M5I98M2D52M1D44M
102 6eb3_A 0.193 264 203 5 10 270 7 263 1.831E-39 151 9M2I23M1D27M5I128M1D28M1D39M
...
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 with the colabfold_batch and colabfold_search entry points, then inspect how the pdb-hit-file msas/pdb100_230517.m8 and the multi-sequence FASTA are handled with --templates and --local-pdb-path. Done means each query uses its corresponding template hits rather than only the first 20 unique PDB IDs; reproduce with the commands and inputs shown in the issue.
Written by the indexing model from the issue text.
Assessment
- Domain
- bioinformatics, cli
- Issue type
- Bug
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 32/100