v0.1.0

Main changes:

• demand unique names for entities, change of output format to simplify future changes
• more strict validation of user inputs
• report main metrics, saved in .npz
• fixed bug with additional oxygen in non-standard residues
• support python 3.10
• more efficient inference of ESM in complexes

What's Changed

• chore: update utils.py by @eltociear in #1
• move ESM to/from GPU once per complex, not once per chain by @arogozhnikov in #5
• Add pLDDT to pdb files by @jacquesboitreaud in #8
• Update lab.chaidiscovery.com screenshot by @jackdent in #11
• Warn user about potentially wrong EntityType by @arogozhnikov in #9
• Write confidence scores with model outputs by @jacquesboitreaud in #12
• support python 3.10 by @arogozhnikov in #15
• run pytest in CI by @arogozhnikov in #16
• Add plot of MSA coverage by @wukevin in #24
• Improve PDB output by @vreis in #34
• Naming, comments, change default installation method to use github version by @arogozhnikov in #39
• explicitly mention in readme requirement for bfloat16 by @arogozhnikov in #44
• streamline computation of clashes by @arogozhnikov in #43
• Write predictions in cif format by @jacquesboitreaud in #45
• Empty cache before we run folding by @wukevin in #47
• Fix for cases where tokenization failed by @wukevin in #54
• change default path for esm, provide envvar to control download location by @arogozhnikov in #61
• Remove OXT atom in non-standard residues by @jacquesboitreaud in #62
• Change of input/output formats by @arogozhnikov in #60
• add pre-commit to verify license headers in python files by @arogozhnikov in #68
• bump version to 0.1.0 by @arogozhnikov in #78

New Contributors

• @eltociear made their first contribution in #1
• @arogozhnikov made their first contribution in #5
• @jacquesboitreaud made their first contribution in #8
• @jackdent made their first contribution in #11
• @wukevin made their first contribution in #24
• @vreis made their first contribution in #34

Full Changelog: v0.0.1...v0.1.0