LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
notebooks/01_basic_usage.ipynb
notebooks/01_basic_usage.py
notebooks/02_descriptor_transformer.ipynb
notebooks/02_descriptor_transformer.py
notebooks/03_example_pipeline.ipynb
notebooks/03_example_pipeline.py
notebooks/04_standardizer.ipynb
notebooks/04_standardizer.py
notebooks/05_smiles_sanitaztion.ipynb
notebooks/05_smiles_sanitaztion.py
notebooks/06_hyperparameter_tuning.ipynb
notebooks/06_hyperparameter_tuning.py
notebooks/README.md
notebooks/run_notebooks.sh
notebooks/sync_notebooks.sh
notebooks/02_descriptor_transformer_files/02_descriptor_transformer_5_0.png
notebooks/04_standardizer_files/04_standardizer_3_0.png
notebooks/04_standardizer_files/04_standardizer_3_1.png
notebooks/images/Transformer_Widget.jpg
scikit_mol/__init__.py
scikit_mol/_version.py
scikit_mol/descriptors.py
scikit_mol/sanitizer.py
scikit_mol/standardizer.py
scikit_mol/transformers.py
scikit_mol.egg-info/PKG-INFO
scikit_mol.egg-info/SOURCES.txt
scikit_mol.egg-info/dependency_links.txt
scikit_mol.egg-info/requires.txt
scikit_mol.egg-info/top_level.txt
tests/conftest.py
tests/fixtures.py
tests/test_desctransformer.py
tests/test_fptransformers.py
tests/test_sanitizer.py
tests/test_scikit_mol.py
tests/test_smilestomol.py
tests/test_transformers.py
tests/data/SLC6A4_active_excapedb_subset.csv