0.7.11

Added:

• Add configurations for dev containers based on the micromamba Docker image. More informations about dev container at https://docs.github.com/en/codespaces/setting-up-your-project-for-codespaces/introduction-to-dev-containers.
• support for two additional forcefields: MMFF94s with and without electrostatic component
• energies output along with delta-energy to lowest energy conformer

Changed:

• API of dm.conformers.generate() to support choice of forcefield. In addition ewindow and eratio flags added to reject high energy conformers, either on absoute scale, or as ratio to rotatable bonds
• Revamped all the datamol tutorials and add new tutorials. Huge thanks to @Valence-JonnyHsu for leading the refactoring of the datamol tutorials.
• Improve documentation for dm.standardize_mol()
• Multiple various docstring and typing improvments.
• Embed the cdk2.sdf and solubility_*.sdf files within the datamol package to prevent issue with the RDKit config dir.
• Enable strict mode on the documentation to prevent any issues and inconsistency with the types and docstrings of datamol.
• Refactor micromamba CI to use latest and simplify it.

Removed:

• Remove unused and unmaintained dm.actions and dm.reactions module.
• Remove copy args from add_hs and remove_hs (RDKit already returns copies).

Fixed:

• Errors in ECFP fingerprints that computes FCFP instead of ECFP.

Authors:

• Emmanuel Noutahi
• Hadrien Mary
• Matt