MANIFEST.in
README.md
pyproject.toml
docs/ARCHITECTURE.md
docs/DEVELOPER_GUIDE.md
docs/MIGRATION.md
docs/PUBLISHING.md
docs/TESTING.md
docs/TREE.md
examples/compound_smiles.csv
examples/use_python_api.py
mrtadf_depict/__init__.py
mrtadf_depict/__main__.py
mrtadf_depict/batch.py
mrtadf_depict/cli.py
mrtadf_depict/io.py
mrtadf_depict/layout.py
mrtadf_depict/pipeline.py
mrtadf_depict/xyz.py
mrtadf_depict.egg-info/PKG-INFO
mrtadf_depict.egg-info/SOURCES.txt
mrtadf_depict.egg-info/dependency_links.txt
mrtadf_depict.egg-info/entry_points.txt
mrtadf_depict.egg-info/requires.txt
mrtadf_depict.egg-info/top_level.txt
mrtadf_depict/algorithms/__init__.py
mrtadf_depict/algorithms/bnn.py
mrtadf_depict/algorithms/bridges/__init__.py
mrtadf_depict/algorithms/bridges/hierarchy.py
mrtadf_depict/algorithms/bridges/multi.py
mrtadf_depict/algorithms/bridges/single.py
mrtadf_depict/algorithms/spiro/__init__.py
mrtadf_depict/algorithms/spiro/common.py
mrtadf_depict/algorithms/spiro/extreme.py
mrtadf_depict/algorithms/spiro/fast.py
mrtadf_depict/algorithms/spiro/geometry.py
mrtadf_depict/algorithms/spiro/topology.py
mrtadf_depict/algorithms/substituents/__init__.py
mrtadf_depict/algorithms/substituents/small_alkyl.py
mrtadf_depict/algorithms/substituents/terminals.py
mrtadf_depict/algorithms/substituents/tert_butyl.py
mrtadf_depict/core/__init__.py
mrtadf_depict/core/geometry.py
mrtadf_depict/core/validation.py
tests/test_core.py
tests/test_spiro_search.py
tests/data/GGD1662.sdf
tests/data/GGD1699.sdf
tests/data/GGD1700.sdf