LICENSE
README.md
pyproject.toml
biochar/__init__.py
biochar/biochar_generator.py
biochar/carbon_skeleton.py
biochar/cli.py
biochar/constants.py
biochar/geometry_3d.py
biochar/gromacs_export.py
biochar/heteroatom_assignment.py
biochar/ml_charges.py
biochar/opls_typing.py
biochar/surface_builder.py
biochar/temperature_model.py
biochar/valence.py
biochar/validation.py
biochar.egg-info/PKG-INFO
biochar.egg-info/SOURCES.txt
biochar.egg-info/dependency_links.txt
biochar.egg-info/entry_points.txt
biochar.egg-info/requires.txt
biochar.egg-info/top_level.txt
biochar/data/__init__.py
biochar/data/biochar_data.csv
biochar/data/charges_gpr_cm5.pkl
biochar/data/davis-biochar-db.csv
biochar/data/temperature_model.json
tests/test_cli.py
tests/test_coverage_gaps.py
tests/test_generator.py
tests/test_gromacs_export.py
tests/test_ml_charges.py
tests/test_pah_quality.py
tests/test_surface_builder.py
tests/test_temperature_model.py
tests/test_valence.py
tests/test_validation_extended.py