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0.8.0

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@hadim hadim released this 28 Oct 19:10
· 388 commits to main since this release

Added:

  • dm.Atom and dm.Bond types.
  • Add RDKit as a pypi dep.
  • Add datamol.hash_mol() based on rdkit.Chem.RegistrationHash.

Changed:

  • RDKit 2022.09: use Draw.shouldKekulize instead of Draw._okToKekulizeMol.
  • RDKit 2022.09: don't use dm.convert._ChangeMoleculeRendering for RDKit >=2022.09.

Authors:

  • Hadrien Mary