Datamol

Latest version: v0.12.5

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0.3.0

**Added:**

- `dm.copy_mol`
- `dm.set_mol_props`
- `dm.copy_mol_props`
- `dm.conformers.get_coords`
- `dm.conformers.center_of_mass`
- `dm.conformers.translate`
- `dm.enumerate_stereoisomers`
- `dm.enumerate_tautomers`
- `dm.atom_indices_to_mol`

**Changed:**

- rdkit fp to numpy array conversion is purely numpy-based now (x4
faster).

- Cleaning of various docstrings (removing explicit types).

- Clean various types.

- Allow `dm.to_image` instead of `dm.viz.to_image`

- Add atom indices drawing option to `dm.to_image`

- Allow to smiles to fail (default is to not fail but return None as
before).

- Add CXSmiles bool flag to to_smiles.

- Rename utils.paths to utils.fs

- Integrate pandatools into `dm.to_df`.

- Build a mol column from smiles in read_csv and read_excel

- Rename `dm.sanitize_best` to `dm.sanitize_first`

- **Fixed:**

- Scaffold tests for new rdkit version

- Conformer cluster tests for new rdkit version

**Authors:**

- Hadrien Mary
- Therence1
- michelml
- mike

0.2.12

**Fixed:**

- Tqdm progress bar update on completion of job and not submission

**Authors:**

- Emmanuel Noutahi

0.2.11

**Changed:**

- Make ipywidgets an optional dep.

**Authors:**

- Hadrien Mary

0.2.10

**Changed:**

- Propagate more options to dm.reorder_atoms.

**Authors:**

- Hadrien Mary

0.2.9

**Added:**

- `dm.pick_centroids` for picking a set of centroid molecules using
various algorithm
- `dm.assign_to_centroids` for clustering molecules based on
precomputed centroids.

**Changed:**

- Make `add_hs` optional in `conformers.generate` and removed them
when `add_hs` is True. Explicit hydrogens will be lost.

**Fixed:**

- Doc string of `dm.pick_diverse`

**Authors:**

- Emmanuel Noutahi
- Hadrien Mary

0.2.8

**Added:**

- Added outfile to viz.to_image

**Changed:**

- Replace ete3 by networkx due to GPL licensing.
- Fix some typos in docs.

**Fixed:**

- Null pointer exception during conformers generation.

**Authors:**

- Emmanuel Noutahi
- Hadrien Mary
- Honoré Hounwanou
- michelml

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