LICENSE
README.md
pyproject.toml
src/xyzgraph/__init__.py
src/xyzgraph/ascii_renderer.py
src/xyzgraph/bond_detection.py
src/xyzgraph/bond_geometry_check.py
src/xyzgraph/bond_order_optimizer.py
src/xyzgraph/cli.py
src/xyzgraph/compare.py
src/xyzgraph/config.py
src/xyzgraph/data_loader.py
src/xyzgraph/featurisers.py
src/xyzgraph/geometry.py
src/xyzgraph/graph_builders.py
src/xyzgraph/graph_builders_orca.py
src/xyzgraph/graph_builders_rdkit.py
src/xyzgraph/graph_builders_rdkit_tm.py
src/xyzgraph/graph_builders_xtb.py
src/xyzgraph/orca_parser.py
src/xyzgraph/parameters.py
src/xyzgraph/scoring_arrays.py
src/xyzgraph/utils.py
src/xyzgraph.egg-info/PKG-INFO
src/xyzgraph.egg-info/SOURCES.txt
src/xyzgraph.egg-info/dependency_links.txt
src/xyzgraph.egg-info/entry_points.txt
src/xyzgraph.egg-info/requires.txt
src/xyzgraph.egg-info/top_level.txt
src/xyzgraph/data/__init__.py
src/xyzgraph/data/atom_symbols.json
src/xyzgraph/data/expected_valences.json
src/xyzgraph/data/valence_electrons.json
src/xyzgraph/data/vdw_radii.json
src/xyzgraph/nci/__init__.py
src/xyzgraph/nci/analyzer.py
src/xyzgraph/nci/detector.py
src/xyzgraph/nci/display.py
src/xyzgraph/nci/geometry.py
src/xyzgraph/nci/graph.py
src/xyzgraph/nci/interaction.py
src/xyzgraph/nci/pairs.py
src/xyzgraph/nci/pi_systems.py
src/xyzgraph/nci/sites.py
src/xyzgraph/nci/thresholds.py
tests/test_bond_detection.py
tests/test_bond_geometry_check.py
tests/test_bond_order_optimizer.py
tests/test_build_graph.py
tests/test_data_loader.py
tests/test_featurisers.py
tests/test_geometry.py
tests/test_graph_builders_orca.py
tests/test_graph_builders_rdkit.py
tests/test_graph_builders_rdkit_tm.py
tests/test_graph_builders_xtb.py
tests/test_integration.py
tests/test_nci.py
tests/test_parameters.py