Non-natural amino acids modification via smiles-string

[mbrosz]

Dear Boltz-Team,

thank you for your great work.

I would like to resolve a secondary structure with a non-natural amino acid.
As far as I understood, there is the modification section in the yaml-file. However, since my modification has no ccd, I was wondering if there exists a feature that allows amino acid modifications through smiles-strings?

Thanks for getting back to me and all the best,
Matthias

[benf549]

You might find this notebook helpful!

https://github.com/benf549/boltz-generalized-covalent-modification

[mbrosz]

Very nice, thank you for your fast reply and the link to the notebook, looks promising.