.gitignore
LICENSE
README.md
justfile
pyproject.toml
.github/pull_request_template.md
.github/workflows/publish_release.yml
.github/workflows/tests.yml
src/bbprep/__init__.py
src/bbprep/_version.py
src/bbprep/generators.py
src/bbprep/selectors.py
src/bbprep/_internal/__init__.py
src/bbprep/_internal/ensemble/__init__.py
src/bbprep/_internal/ensemble/ensemble.py
src/bbprep/_internal/generators/__init__.py
src/bbprep/_internal/generators/etkdg.py
src/bbprep/_internal/generators/generator.py
src/bbprep/_internal/generators/torsion_scanner.py
src/bbprep/_internal/modifiers/__init__.py
src/bbprep/_internal/modifiers/distanced_functional_groups.py
src/bbprep/_internal/modifiers/modifier.py
src/bbprep/_internal/processes/__init__.py
src/bbprep/_internal/processes/angle.py
src/bbprep/_internal/processes/ditopicfitter.py
src/bbprep/_internal/processes/planarfy.py
src/bbprep/_internal/processes/process.py
src/bbprep/_internal/processes/torsion.py
src/bbprep/_internal/processes/utilities.py
src/bbprep/_internal/selectors/__init__.py
src/bbprep/_internal/selectors/all_selector.py
src/bbprep/_internal/selectors/binders.py
src/bbprep/_internal/selectors/by_id.py
src/bbprep/_internal/selectors/by_smarts.py
src/bbprep/_internal/selectors/deleters.py
src/bbprep/_internal/selectors/notplacers.py
src/bbprep/_internal/selectors/selector.py
src/bbprep/_internal/selectors/xcomx.py
src/bbprepared.egg-info/PKG-INFO
src/bbprepared.egg-info/SOURCES.txt
src/bbprepared.egg-info/dependency_links.txt
src/bbprepared.egg-info/requires.txt
src/bbprepared.egg-info/top_level.txt
tests/__init__.py
tests/angle_test/__init__.py
tests/angle_test/angle_molecule0_min.mol
tests/angle_test/angle_molecule1_min.mol
tests/angle_test/angle_molecule2_min.mol
tests/angle_test/case_data.py
tests/angle_test/conftest.py
tests/angle_test/test_minimiseangle.py
tests/distanced_test/__init__.py
tests/distanced_test/case_data.py
tests/distanced_test/conftest.py
tests/distanced_test/dist_molecule0_clo.xyz
tests/distanced_test/dist_molecule0_fur.xyz
tests/distanced_test/dist_molecule1_clo.xyz
tests/distanced_test/dist_molecule1_fur.xyz
tests/distanced_test/dist_molecule2_clo.xyz
tests/distanced_test/dist_molecule2_fur.xyz
tests/distanced_test/test_closest.py
tests/distanced_test/test_furthest.py
tests/ditopic_test/__init__.py
tests/ditopic_test/case_data.py
tests/ditopic_test/conftest.py
tests/ditopic_test/ditopic_molecule0_min.mol
tests/ditopic_test/ditopic_molecule1_min.mol
tests/ditopic_test/ditopic_molecule2_min.mol
tests/ditopic_test/test_ditopicfitter.py
tests/planarfy_test/__init__.py
tests/planarfy_test/case_data.py
tests/planarfy_test/conftest.py
tests/planarfy_test/planar_molecule0_min.mol
tests/planarfy_test/planar_molecule1_min.mol
tests/planarfy_test/planar_molecule2_min.mol
tests/planarfy_test/planar_molecule3_min.mol
tests/planarfy_test/test_planarfy.py
tests/torsion_test/__init__.py
tests/torsion_test/case_data.py
tests/torsion_test/conftest.py
tests/torsion_test/test_targettorsion.py
tests/torsion_test/torsion_molecule0_best.mol
tests/torsion_test/torsion_molecule1_best.mol
tests/torsion_test/torsion_molecule2_best.mol
tests/torsion_test/torsion_molecule3_best.mol