.gitignore
.readthedocs.yaml
LICENSE
README.md
justfile
pyproject.toml
.github/pull_request_template.md
.github/workflows/publish_release.yml
.github/workflows/tests.yml
docs/Makefile
docs/source/bbprep.rst
docs/source/conf.py
docs/source/index.rst
docs/source/modules.rst
docs/source/_autosummary/bbprep.ClosestFGs.rst
docs/source/_autosummary/bbprep.Conformer.rst
docs/source/_autosummary/bbprep.DitopicFitter.rst
docs/source/_autosummary/bbprep.Ensemble.rst
docs/source/_autosummary/bbprep.FurthestFGs.rst
docs/source/_autosummary/bbprep.MinimiseAngle.rst
docs/source/_autosummary/bbprep.Modifier.rst
docs/source/_autosummary/bbprep.PanelBuildingBlock.rst
docs/source/_autosummary/bbprep.Planarfy.rst
docs/source/_autosummary/bbprep.Process.rst
docs/source/_autosummary/bbprep.RandomFGs.rst
docs/source/_autosummary/bbprep.ReorientC1Panel.rst
docs/source/_autosummary/bbprep.ReorientC2Panel.rst
docs/source/_autosummary/bbprep.ReorientPanel.rst
docs/source/_autosummary/bbprep.TargetProcess.rst
docs/source/_autosummary/bbprep.TargetTorsion.rst
docs/source/_autosummary/bbprep.generators.AngleRange.rst
docs/source/_autosummary/bbprep.generators.BondRange.rst
docs/source/_autosummary/bbprep.generators.ETKDG.rst
docs/source/_autosummary/bbprep.generators.Generator.rst
docs/source/_autosummary/bbprep.generators.GeometryScanner.rst
docs/source/_autosummary/bbprep.generators.SelectorDistanceScanner.rst
docs/source/_autosummary/bbprep.generators.TorsionRange.rst
docs/source/_autosummary/bbprep.generators.TorsionScanner.rst
docs/source/_autosummary/bbprep.generators.rst
docs/source/_autosummary/bbprep.rst
docs/source/_autosummary/bbprep.selectors.AllNonHSelector.rst
docs/source/_autosummary/bbprep.selectors.AllSelector.rst
docs/source/_autosummary/bbprep.selectors.BindersSelector.rst
docs/source/_autosummary/bbprep.selectors.ByIdSelector.rst
docs/source/_autosummary/bbprep.selectors.BySmartsSelector.rst
docs/source/_autosummary/bbprep.selectors.DeletersSelector.rst
docs/source/_autosummary/bbprep.selectors.NotPlacersSelector.rst
docs/source/_autosummary/bbprep.selectors.NullSelector.rst
docs/source/_autosummary/bbprep.selectors.Selector.rst
docs/source/_autosummary/bbprep.selectors.XCOMXSelector.rst
docs/source/_autosummary/bbprep.selectors.rst
docs/source/_templates/class.rst
docs/source/_templates/module.rst
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/geometry_scanner.py
src/bbprep/_internal/generators/scanner_by_selector.py
src/bbprep/_internal/generators/targets.py
src/bbprep/_internal/generators/torsion_scanner.py
src/bbprep/_internal/generators/utilities.py
src/bbprep/_internal/modifiers/__init__.py
src/bbprep/_internal/modifiers/distanced_functional_groups.py
src/bbprep/_internal/modifiers/modifier.py
src/bbprep/_internal/modifiers/random_functional_groups.py
src/bbprep/_internal/modifiers/reorient_panel.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/angle_molecule3_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/dist_molecule3_clo.xyz
tests/distanced_test/dist_molecule3_fur.xyz
tests/distanced_test/test_closest.py
tests/distanced_test/test_furthest.py
tests/distanced_test/test_random.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/panel_test/__init__.py
tests/panel_test/case_data.py
tests/panel_test/conftest.py
tests/panel_test/panel_molecule0.xyz
tests/panel_test/panel_molecule0_final.mol
tests/panel_test/panel_molecule1.xyz
tests/panel_test/panel_molecule1_final.mol
tests/panel_test/panel_molecule2.xyz
tests/panel_test/panel_molecule2_final.mol
tests/panel_test/panel_molecule3.xyz
tests/panel_test/panel_molecule3_final.mol
tests/panel_test/panel_molecule4.xyz
tests/panel_test/panel_molecule4_final.mol
tests/panel_test/panel_molecule5.xyz
tests/panel_test/panel_molecule5_final.mol
tests/panel_test/test_reorientpanel.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/scan_test/__init__.py
tests/scan_test/case_data.py
tests/scan_test/conftest.py
tests/scan_test/test_geometryscanner.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