RFdiffusion/ProteinMPNN/AlphaFold pipeline + ColabDesign

[boegel]

• link to support ticket: #2024012960000591
• website: https://colab.research.google.com/github/sokrypton/ColabDesign/blob/main/rf/examples/diffusion.ipynb
• installation docs: https://github.com/RosettaCommons/RFdiffusion, https://github.com/dauparas/ProteinMPNN, https://colab.research.google.com/github/sokrypton/ColabDesign/blob/main/rf/examples/diffusion.ipynb
• toolchain: foss/2022a (where we have AlphaFold already)
• easyblock to use: ???
• required dependencies:
  • ???
• notes:
  • ...
• effort: (TBD)
• other install methods
  • conda: no
  • container image: no
  • pre-built binaries (RHEL8 Linux x86_64): no
  • easyconfig outside EasyBuild: no

[pavelToman]

• https://github.com/easybuilders/easybuild-easyconfigs/pull/18359 there is RFdiffusion with models wip

[boegel]

@pavelToman Other than finding the WIP PR mentioned above, have you looked into this at all?

I'm asking before I'm looking into setting up a meeting with others (incl. @smoors and @ThomasHoffmann77) to discuss this...

[pavelToman]

Not lately, ProteinMPNN-1.0.1-foss-2022a.eb is ready, but not RFdiffusion