.gitignore
.pre-commit-config.yaml
LICENSE
NOTICE.txt
README.md
requirements.txt
setup.py
.github/workflows/build.yml
.github/workflows/docs.yml
.github/workflows/paper.yml
.github/workflows/tests.yml
docs/Makefile
docs/make.bat
docs/requirements.txt
docs/source/api.rst
docs/source/changelog.rst
docs/source/conf.py
docs/source/index.md
docs/source/toc.rst
exmol/__init__.py
exmol/data.py
exmol/exmol.py
exmol/plot_utils.py
exmol/version.py
exmol.egg-info/PKG-INFO
exmol.egg-info/SOURCES.txt
exmol.egg-info/dependency_links.txt
exmol.egg-info/requires.txt
exmol.egg-info/top_level.txt
exmol/stoned/__init__.py
exmol/stoned/stoned.py
paper/BBBP.csv
paper/GNN.ipynb
paper/HIV.csv
paper/RF.ipynb
paper/Schematic.ipynb
paper/Solubility-RNN.ipynb
paper/downsampled_HIV.csv
paper/requirements.txt
paper/svg_figs/counterfactual.png
paper/svg_figs/rf-simple.png
paper/svg_figs/rf-space.png
tests/test_exmol.py
tests/test_svg.py