.gitattributes
.gitignore
AUTHORS.md
LICENSE.txt
NOTICE.md
README.md
package_versions_manuscript.txt
pyproject.toml
uv.lock
.github/workflows/deploy-lamel.yml
.github/workflows/deploy.yml
demos/.gitignore
demos/1_Obtaining_a_fingerprint.ipynb
demos/2_Regression_and_visualization.ipynb
demos/3_Advanced_fitting_and_unseen_bits.ipynb
demos/4_PADRE.ipynb
demos/5_Filtering_substructures_in_fp.ipynb
demos/benzene_bits.png
demos/hmodel_interp.png
demos/hmodel_perf.png
demos/process_qm9.py
demos/mcts/1_MCTS_with_RDKit.ipynb
demos/mcts/2_MCTS_with_MinervaChem.ipynb
demos/mcts/3_MCTS_experiments.ipynb
demos/mcts/MCTS Process Flow Diagram.png
demos/mcts/README.md
demos/mcts/create_pipeline.py
demos/reddit_example/README.rst
demos/reddit_example/ind_benchmark.sl
demos/reddit_example/reddit_graphlets_example.py
demos/reddit_example/reddit_individual_graphs_benchmark.py
demos/reddit_example/reddit_benchmark_out_2026-09-18/benchmark_report.txt
demos/reddit_example/reddit_benchmark_out_2026-09-18/benchmark_results.csv
lamel/README.md
lamel/__init__.py
lamel/bigsoldb2_preprocessing.ipynb
lamel/conda_versions_for_lamel_manuscript.txt
lamel/dataset_loader.py
lamel/lamel_example.ipynb
lamel/lamel_learner.py
lamel/lamel_plotting.py
lamel/lamel_utilities.py
lamel/pyproject.toml
minervachem/__init__.py
minervachem/correction.py
minervachem/graphlet_dags.py
minervachem/networkx_utils.py
minervachem/plotting.py
minervachem/regressors.py
minervachem/scoring.py
minervachem/sparse_eliminator.py
minervachem/transformers.py
minervachem.egg-info/PKG-INFO
minervachem.egg-info/SOURCES.txt
minervachem.egg-info/dependency_links.txt
minervachem.egg-info/requires.txt
minervachem.egg-info/scm_file_list.json
minervachem.egg-info/scm_version.json
minervachem.egg-info/top_level.txt
minervachem/fingerprinters/__init__.py
minervachem/fingerprinters/graphletfingerprinter.py
minervachem/fingerprinters/morganfingerprinter.py
minervachem/fingerprinters/rdkitfingerprinter.py
minervachem/mcts/__init__.py
minervachem/mcts/state.py
minervachem/mcts/tree.py
minervachem/mcts/tree_viz.py
minervachem/mcts/sa_score/LICENSE
minervachem/mcts/sa_score/README.md
minervachem/mcts/sa_score/__init__.py
minervachem/mcts/sa_score/fpscores.pkl.gz
minervachem/mcts/sa_score/sascorer.py
minervachem/padre/README.md
minervachem/padre/__init__.py
minervachem/padre/mappers.py
minervachem/padre/padre.py
minervachem/utils/__init__.py
minervachem/utils/chemistry.py
minervachem/utils/misc.py
minervachem/utils/sparse.py
scripts/run_demo_notebook.sh
scripts/run_demo_notebooks.sh
test/test_fingerprinters.py
test/test_hierarchical_regression.py
test/test_padre.py
test/test_transformer_internals.py