Issue with output-format pdb vs output-format mmcif

[ameya98]

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:

but with --output_format pdb:

Am I doing something wrong?

[ameya98]

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!