.coveragerc
.gitignore
.readthedocs.yml
LICENSE.txt
README.md
cm.pickle
environment.yml
pyproject.toml
setup.cfg
setup.py
tox.ini
.github/workflows/tests.yml
data/Dreher_and_Doyle_input_data.xlsx
data/schneider50k.tsv
data/tpl.csv
data/uspto_yields_above.csv
data/uspto_yields_below.csv
data/Suzuki-Miyaura/aap9112_Data_File_S1.xlsx
data/Suzuki-Miyaura/random_splits/random_split_0.tsv
data/Suzuki-Miyaura/random_splits/random_split_1.tsv
data/Suzuki-Miyaura/random_splits/random_split_2.tsv
data/Suzuki-Miyaura/random_splits/random_split_3.tsv
data/Suzuki-Miyaura/random_splits/random_split_4.tsv
data/Suzuki-Miyaura/random_splits/random_split_5.tsv
data/Suzuki-Miyaura/random_splits/random_split_6.tsv
data/Suzuki-Miyaura/random_splits/random_split_7.tsv
data/Suzuki-Miyaura/random_splits/random_split_8.tsv
data/Suzuki-Miyaura/random_splits/random_split_9.tsv
models/buchwald-hartwig-xgb-model.json
models/model_data/FullCV_01-2048-3-true.map.pkl
models/model_data/FullCV_01-2048-3-true.pkl
notebooks/01_fingerprinting.ipynb
notebooks/02_model_explainability.ipynb
notebooks/0a_figures.ipynb
notebooks/buchwald_hartwig.map.pkl
notebooks/buchwald_hartwig.pkl
notebooks/buchwald_hartwig_cv.eps
notebooks/buchwald_hartwig_cv.png
notebooks/buchwald_hartwig_cv.svg
notebooks/buchwald_hartwig_model.pkl
notebooks/drfp-schneider-cm.pickle
notebooks/drfp-schneider-errors.csv
notebooks/environment.yml
notebooks/reaction_drfps.pkl
notebooks/reaction_drfps.pkl.map
notebooks/reaction_smiles.csv
notebooks/schneider.png
notebooks/schneider.svg
notebooks/schneider_combined.afphoto
notebooks/schneider_combined.png
notebooks/schneider_heatmap.png
notebooks/schneider_heatmap.svg
notebooks/schneider_tmap.png
notebooks/schneider_tmap.svg
notebooks/yield_prediction_results.csv
scripts/encoding/encode_buchwald_hartwig_reactions.py
scripts/encoding/encode_preprocessed.py
scripts/encoding/encode_suzuki_miyaura_reactions.py
scripts/training/drfp-schneider-cm.html
scripts/training/drfp-schneider-cm.pickle
scripts/training/knn_rxn_classification.py
scripts/training/mlp_rxn_classification.py
scripts/training/mlp_rxn_classification_schneider.py
scripts/training/save_bh_yield_pred_model.py
scripts/training/uspto_above_above.csv
scripts/training/uspto_below_below.csv
scripts/training/yield_prediction.py
scripts/training/yield_prediction_uspto.py
scripts/visualisation/create_schneider_tmap.py
src/drfp/__init__.py
src/drfp/cli.py
src/drfp/fingerprint.py
src/drfp.egg-info/PKG-INFO
src/drfp.egg-info/SOURCES.txt
src/drfp.egg-info/dependency_links.txt
src/drfp.egg-info/entry_points.txt
src/drfp.egg-info/not-zip-safe
src/drfp.egg-info/requires.txt
src/drfp.egg-info/top_level.txt
tests/conftest.py
tests/test_fingerprint.py