0.5.0

Changed:

• The default git branch is now main
• appdirs is now an hard dep.
• Change CI to use rdkit [2021.03, 2021.09] and add the info the readme and doc.

Fixed:

• Test related to SELFIES to make it work with the latest 2.0 version.
• dm.to_mol accept mol as input but the specified type was only str.

Authors:

• Hadrien Mary

0.4.11

Fixed:

• Force the input value(s) of dm.molar.log_to_molar to be a float since power of integers are not allowed.

Authors:

• Hadrien Mary

0.4.10

Removed:

• py.typed file that seems unused beside confusing static analyzer tools.

Authors:

• Hadrien Mary

0.4.9

Added:

• to_smarts for exporting molecule objects as SMARTS
• from_smarts for reading molecule from SMARTS string

Changed:

• Allow exporting smiles in kekule representaiton
• to_smarts is properly renamed into smiles_as_smarts

Authors:

• Emmanuel Noutahi

0.4.8

Removed:

• Revert batch_size fix to use default joblib instead

Fixed:

• Issue #58: sequence bug in parallel.

Authors:

• Emmanuel Noutahi

0.4.7

Added:

• Add a new function to measure execution time dm.utils.perf.watch_duration.

Changed:

• Add a batch_size option to dm.utils.parallelized. The default behaviour batch_size=None is unchanged and so 100% backward compatible.

Authors:

• Hadrien Mary

0.4.6

Changed:

• get_protocol is more general

Fixed:

• Bug in fs.glob due to protocol being a list

Authors:

• Emmanuel Noutahi

0.4.5

Added:

• Add missing appdirs dependency
• Add missing appdirs dependency

Fixed:

• Propagate tqdm_kwargs for parallel (was only done for sequential)

Authors:

• Hadrien Mary

0.4.4

Added:

• Add tqdm_kwargs to dm.utils.JobRunner()
• Add tqdm_kwargs to dm.utils.parallelized()

Changed:

• Propagate job_kwargs to dm.utils.parallelized()`

Authors:

• Hadrien Mary

0.4.3

Added:

• Add a DOI so datamol can get properly cited.
• Better doc about compat and CI
• Add a datamol Mol type: dm.Mol identical to Chem.rdchem.Mol

Changed:

• Bump test coverage from 70% to 80%.

Authors:

• DeepSource Bot
• Hadrien Mary
• deepsource-autofix[bot]