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datamol-org/datamol: 0.8.7

Hadrien Mary; Emmanuel Noutahi; DomInvivo; Michel Moreau; Lu Zhu; Valence-JonnyHsu; Julien Horwood; Cas Wognum; Ishan Kumar; Therence; Michael Craig; DeepSource Bot; Honoré Hounwanou

Added:

  • Add multiple utilities to work with mapped SMILES with hydrogens.
  • Add dm.clear_atom_props() to remove atom's properties.
  • Add dm.clear_atom_map_number() to remove the atom map number property.
  • Add dm.get_atom_positions() to retrieve the atomic positions of a conformer of a molecule.
  • Add dm.set_atom_positions() to add a new confomer to a molecule given a list of atomic positions.

Changed:

  • Add new arguments to dm.to_mol: allow_cxsmiles, parse_name, remove_hs and strict_cxsmiles. Refers to the docstring for the details.
  • Set copy to True by default to dm.atom_indices_to_mol().
  • Allow to specify the property keys to clear in dm.clear_mol_props(). If not set, the original default beahviour is to clear everything.

Authors:

  • Hadrien Mary
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