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Release 0.13.1

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@github-actions github-actions released this 18 Feb 20:07

0.13.1 - 2025-02-18

Changed

  • Structure.add_identifiers(name="some_name", smiles="some_smiles") (or other identifiers) rather than Structure.add_identifiers({"name": "somename", "smiles": "some_smiles"})
  • No longer using viewer=grid for single Py3dMol viewers. This gives better performance as per David Koes, the package maintainer.
  • Removed automatic use of SMILES for view titles. It was an eyesore for longer SMILES.
  • Updated documentation to make it clear when Bohr/Angstroms where being used. Further standardized on Bohr.

Removed

  • view.view() no longer uses Structure.ids.smiles as a default title.