Chemprop Files

Myerson values and Cuik-molmaker

This minor release adds a new interpretability method, Myerson values, available both through the CLI and in python scripts. Details about the method can be found in the docs here and here.

This release adds a new package dependency, myerson, and promotes cuik_molmaker from an optional dependency. Users who previously installed chemprop from GitHub may need to manually install these packages when pulling this release.

pip install myerson
pip install cuik_molmaker_pin

or

conda install conda-forge::myerson
conda install conda-forge::cuik_molmaker

What's Changed

• Add general callbacks to predict subcommand; Add explanations with Myerson values by @SamuelHomberg in https://github.com/chemprop/chemprop/pull/1364
• feat: make cuik-molmaker a mandatory dependency by @sveccham in https://github.com/chemprop/chemprop/pull/1375
• Fix hpopt monitor mode for val_loss tracking metric by @JacksonBurns in https://github.com/chemprop/chemprop/pull/1372

New Contributors

• @SamuelHomberg made his first contribution in https://github.com/chemprop/chemprop/pull/1364

Full Changelog: https://github.com/chemprop/chemprop/compare/v2.2.4...v2.3.0rc1