Incompatible options in dl_interface_design.py

[rszabla]

I noticed that the options relax_cycles and seqs_per_struct are incompatible with each other. Basically, if seqs_per_struc is > 1, then relax_cycles must be set to 0. Otherwise the script throws an exception: "Struct with tag {tag} failed in 0 seconds with error: <class 'Exception'>"

Looking more closely, it looks like the function proteinmpnn_fastrelax was written with the assumption that there is only one seq per structure.
Is this an intentional behaviour? Would it be possible to change the function to allow multiple sequences per backbone?
I find that a seqs_per_struct of 2 is something of a sweet spot for my applications, so it would be nice to allow these structures to be relaxed with fast_relax after protein_MPNN does its thing.

Also, congrats on the Nobel prize! You guys definitely deserve it!

Thank you,

Robert Szabla
Western University
London, Canada