LICENCE
README.md
pyproject.toml
CompDesc/CompDesc.py
CompDesc/__init__.py
CompDesc/chemical.py
CompDesc/fingerprints.py
CompDesc/io.py
CompDesc/knime.py
CompDesc/prep.py
CompDesc/registry.py
CompDesc.egg-info/PKG-INFO
CompDesc.egg-info/SOURCES.txt
CompDesc.egg-info/dependency_links.txt
CompDesc.egg-info/requires.txt
CompDesc.egg-info/top_level.txt
CompDesc/desc1d2d/AtomProperty.py
CompDesc/desc1d2d/AtomTypes.py
CompDesc/desc1d2d/EStateGlobal.py
CompDesc/desc1d2d/MQNs.py
CompDesc/desc1d2d/__init__.py
CompDesc/desc1d2d/basak.py
CompDesc/desc1d2d/bcut.py
CompDesc/desc1d2d/charge.py
CompDesc/desc1d2d/connectivity.py
CompDesc/desc1d2d/constitution.py
CompDesc/desc1d2d/geary.py
CompDesc/desc1d2d/kappa.py
CompDesc/desc1d2d/moe.py
CompDesc/desc1d2d/molproperty.py
CompDesc/desc1d2d/moran.py
CompDesc/desc1d2d/moreaubroto.py
CompDesc/desc1d2d/morgan.py
CompDesc/desc1d2d/topology.py
CompDesc/desc3d/Atom3DProperty.py
CompDesc/desc3d/__init__.py
CompDesc/desc3d/asa3D.py
CompDesc/desc3d/autocorrelation3D.py
CompDesc/desc3d/cpsa3D.py
CompDesc/desc3d/geo3D.py
CompDesc/desc3d/getaway3D.py
CompDesc/desc3d/morse3D.py
CompDesc/desc3d/rdf3D.py
CompDesc/desc3d/vector3d.py
CompDesc/desc3d/whim3D.py
tests/test_chemical.py
tests/test_descriptor_values.py