Wrapping RFDiffusion with the tools team to run on Galaxy

[keiran-rowell-unsw]

The original RFDiffusion has a conda environment (env/SE3nv.yml) and pretty good started guide: https://github.com/RosettaCommons/RFdiffusion

However, RFDiffusion-All-Atom (i.e. with ligands) was released 2 weeks ago, making RFDiffusion obsolete.
This time the lab has released it all as a single singularity container (https://github.com/baker-laboratory/rf_diffusion_all_atom), the README is much shorter: https://github.com/baker-laboratory/rf_diffusion_all_atom

My thought would be just go straight for wrapping the container first.

P.S. Research applications that will be used in the near term string RFDiffusion together with multiple programs for the full design pipeline:
(RFdiffusionAA -> proteinMPNN ->AlphaFold2 -> LigandMPNN -> Rosetta FastDesign -> LigandMPNN -> AlphaFold2 (again) -> all-atom force-field relaxation)

[katemichie]

We can reach out to the community and see if anyone else has started doing this. No point in reinventing the wheel.