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Hi, thanks for the wonderful implementation and repo!
I was experimenting with Boltz1 on a kinase:
version: 1 # Optional, defaults to 1 sequences: - protein: id: ABL sequence: GAMDPSSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQES
With --output_format mmcif, I get something very reasonable as visualized in PyMOL:
--output_format mmcif
but with --output_format pdb:
--output_format pdb
Am I doing something wrong?
The text was updated successfully, but these errors were encountered:
Ahh, turns out the issue is in this line which messes up the column offset: https://github.com/jwohlwend/boltz/blob/main/src/boltz/data/write/pdb.py#L37C1-L38C1
chain_tag = chain["name"]
which should be:
chain_tag = chain["name"][0]
I'll send in a PR to fix!
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Hi, thanks for the wonderful implementation and repo!
I was experimenting with Boltz1 on a kinase:
With
--output_format mmcif
, I get something very reasonable as visualized in PyMOL:but with
--output_format pdb
:Am I doing something wrong?
The text was updated successfully, but these errors were encountered: