0.3.2

Added:

• Multi versioning the documentation using the mike library.

Fixed:

• Fixed typo in readme

Authors:

• Emmanuel Noutahi
• Hadrien Mary

0.3.1

Authors:

• Hadrien Mary

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