.cruft.json
.flake8
.gitignore
.pre-commit-config.yaml
LICENSE
README.md
bblean-demo-v2.gif
bblean-demo.cast
environment.yaml
pyproject.toml
setup.py
.github/CODEOWNERS
.github/workflows/ci-cpp.yaml
.github/workflows/ci.yaml
.github/workflows/upload-to-pypi.yaml
LICENSES/BSD-3-Clause.txt
LICENSES/GPL-3.0-only.txt
bblean/__init__.py
bblean/_config.py
bblean/_console.py
bblean/_memory.py
bblean/_py_similarity.py
bblean/_timer.py
bblean/_version.py
bblean/analysis.py
bblean/bitbirch.py
bblean/cli.py
bblean/fingerprints.py
bblean/merges.py
bblean/metrics.py
bblean/multiround.py
bblean/plotting.py
bblean/similarity.py
bblean/sklearn.py
bblean/smiles.py
bblean/utils.py
bblean.egg-info/PKG-INFO
bblean.egg-info/SOURCES.txt
bblean.egg-info/dependency_links.txt
bblean.egg-info/entry_points.txt
bblean.egg-info/requires.txt
bblean.egg-info/top_level.txt
bblean/_legacy/__init__.py
bblean/_legacy/bb_int64.py
bblean/_legacy/bb_uint8.py
bblean/csrc/README.md
bblean/csrc/similarity.cpp
docs/src/api-reference.rst
docs/src/conf.py
docs/src/index.rst
docs/src/installing.rst
docs/src/publications.rst
docs/src/user-guide.rst
docs/src/_static/api.svg
docs/src/_static/installing.svg
docs/src/_static/logo-dark-bw.svg
docs/src/_static/logo-light-bw.svg
docs/src/_static/publications.svg
docs/src/_static/style.css
docs/src/_static/user-guide.svg
docs/src/_templates/module.rst
docs/src/user-guide/linux_memory_setup.rst
docs/src/user-guide/parameters.rst
docs/src/user-guide/notebooks/bitbirch_best_practices.ipynb
docs/src/user-guide/notebooks/bitbirch_quickstart.ipynb
examples/biogen_logS.csv
examples/bitbirch_best_practices.ipynb
examples/bitbirch_quickstart.ipynb
examples/chembl-33-natural-products-subset.smi
examples/dataset_splitting.ipynb
examples/best_practices/best_practices_functions.py
examples/best_practices/best_practices_plots.py
examples/best_practices/bitbirch_best_practices.ipynb
examples/best_practices/bitbirch_best_practices_RDKit.ipynb
examples/best_practices/bitbirch_parameter.ipynb
tests/chembl-sample-3k.smi
tests/chembl-sample-bad.smi
tests/legacy_merges.py
tests/legacy_metrics.py
tests/test_bb_consistency.py
tests/test_cli.py
tests/test_fake_fps.py
tests/test_fingerprints.py
tests/test_global_clustering.py
tests/test_import_bblean.py
tests/test_merges.py
tests/test_metrics.py
tests/test_multiround.py
tests/test_refine.py
tests/test_regression.py
tests/test_sampling.py
tests/test_similarity.py
tests/test_simple.py
tests/test_sklearn.py
tests/test_utils.py