0.9.1

See CHANGELOGS.rst.

0.9.0

Changed:

• Add TypeAlias types to datamol.types.*.
• Drop setup.py in favour of pyproject.toml only.
• Replace unmaintained appdirs by maintained platformdirs.
• Enable weekly tests on main branch.

Fixed:

• Add missing fcfp func in fingerprint functions dict

Authors:

• Hadrien Mary
• michelml

0.8.8

Added:

• Add PDB read/writer functions: dm.to_pdbblock(), dm.read_pdbblock(), dm.read_pdbfile(), dm.to_pdbfile()

Changed:

• Improve output type in to_df.`

Authors:

• Hadrien Mary

0.8.7

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

0.8.6

Fixed:

• Ensure rdkit 2021.03 works with latest datamol. The support is not "official" but only a single function must be adapted so it's ok.

Authors:

• Hadrien Mary

0.8.5

Added:

• Support for max_num_mols in dm.read_sdf(). Useful when files are large and debugging code.
• Support for returning the invalid molecules in dm.read_sdf. Useful when we need to know which one failed.
• Support for more compression formats when reading SDF files using fssep.open(..., compression="infer").
• Add CODEOWNERS file.
• Add dm.descriptors.n_spiro_atoms and dm.descriptors.n_stereo_centers_unspecified.

Changed:

• Overload output types for dm.read_sdf and dm.data.*.
• Reduce tests duration (especially in CI).

Authors:

• DomInvivo
• Hadrien Mary

0.8.4

Changed:

• Add a comment recommending to not use the SMI file format.

Fixed:

• Fix a bug when reading a remote file with dm.read_smi().

Authors:

• Hadrien Mary

0.8.3

Added:

• Parallelization to to_df for faster conversion to dataframe

Fixed:

• Error in docs

Authors:

• Emmanuel Noutahi

0.8.2

Fixed:

• Fix a typo in a tutorial.

Authors:

• Hadrien Mary
• Valence-JonnyHsu

0.8.1

Changed:

• Remove the rdkit dependency in the setup.py to prevent pip to always override the conda rdkit package. See rdkit/rdkit#2690 (comment) for context.

Authors:

• Hadrien Mary