LICENSE
README.md
pyproject.toml
src/qspoc/__init__.py
src/qspoc/converter.py
src/qspoc/descriptor.py
src/qspoc/rdkit_processor.py
src/qspoc/utils.py
src/qspoc.egg-info/PKG-INFO
src/qspoc.egg-info/SOURCES.txt
src/qspoc.egg-info/dependency_links.txt
src/qspoc.egg-info/entry_points.txt
src/qspoc.egg-info/requires.txt
src/qspoc.egg-info/top_level.txt
src/qspoc/multiwfn/__init__.py
src/qspoc/multiwfn/constants.py
src/qspoc/multiwfn/interface.py
src/qspoc/multiwfn/operators.py
src/qspoc/multiwfn/utils.py
src/qspoc/multiwfn/descriptors/__init__.py
src/qspoc/multiwfn/descriptors/atom.py
src/qspoc/multiwfn/descriptors/bond.py
src/qspoc/multiwfn/descriptors/cdft.py
src/qspoc/multiwfn/descriptors/esp.py
src/qspoc/multiwfn/descriptors/internal.py
src/qspoc/multiwfn/descriptors/orbit.py
src/qspoc/multiwfn/descriptors/shape.py
src/qspoc/multiwfn/descriptors/steric.py
src/qspoc/qm/gaussian16.py
src/qspoc/qm/interface.py
src/qspoc/qm/orca6.py
src/qspoc/qm/xtb.py
tests/test_draw_pictures.py
tests/test_multi_SMILES.py
tests/test_multi_SMILES_full.py
tests/test_single_SMILES.py
tests/test_speed.py
tests/test_steric_hindrance.py
tests/test_utils.py