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Boltz v0.2.0: Automatic MSA generation & various improvements

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@jwohlwend jwohlwend released this 20 Nov 10:39
· 64 commits to main since this release

New Features

  • The boltz predict command will now automatically generate an MSA using the mmseqs2 server! Shoutout to the colabfold team for providing the server to the community. This works for both single and multi-chain complexes. This happens by default when no msa is passed in the input yaml / fasta.
  • We have added an explicit single sequence mode that can be activated by passing in the special keyword empty. We generally advise against doing so as it will hurt performance.
  • We've improved error messaging across the board to improve user experience

Bug fixes

  • Fixed a failure on modified residues
  • Fixed an indexing error for covalent bonds
  • Fixed a gif writer bug when multiple unique smiles were provided in the input
  • Fixed a versioning issue with RDkit for some python versions

Miscellaneous

  • We've added many new example configs
  • The model weights are not stored on huggingface hub. Thank you @Vaibhavs10