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v0.6.3: support polymer–polymer bond input at inference.

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@zhangyuxuann zhangyuxuann released this 30 Oct 06:06
· 81 commits to main since this release
v0.6.3
5e6574c

What's Changed

  • Polymer–polymer bond input at inference. Inference can now read user-specified polymer–polymer covalent bonds from JSON and incorporate them into features. This supports cyclic peptides formed by head-to-tail amide linkage or disulfide bonds.
  • CIF output quality. Cleaned and optimized fields in the generated CIF files for better downstream compatibility.
  • msa_pairing.py: remove an assertion with deprecated np.string_ for improved NumPy compatibility.
  • Updated inference README. Clarifies how to specify polymer–polymer bonds in JSON, the supported cyclic-peptide cases, and current limitations.
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