LICENSE
README.md
pyproject.toml
setup.py
auglichem/__init__.py
auglichem.egg-info/PKG-INFO
auglichem.egg-info/SOURCES.txt
auglichem.egg-info/dependency_links.txt
auglichem.egg-info/requires.txt
auglichem.egg-info/top_level.txt
auglichem/crystal/__init__.py
auglichem/crystal/_transforms.py
auglichem/crystal/data/__init__.py
auglichem/crystal/data/_crystal_dataset.py
auglichem/crystal/data/_knn.py
auglichem/crystal/data/_load_sets.py
auglichem/crystal/models/__init__.py
auglichem/crystal/models/_radius_graph.py
auglichem/crystal/models/cgcnn.py
auglichem/crystal/models/gcn.py
auglichem/crystal/models/gin.py
auglichem/crystal/models/schnet.py
auglichem/molecule/__init__.py
auglichem/molecule/_compositions.py
auglichem/molecule/_transforms.py
auglichem/molecule/data/__init__.py
auglichem/molecule/data/_load_sets.py
auglichem/molecule/data/_molecule_dataset.py
auglichem/molecule/models/__init__.py
auglichem/molecule/models/afp.py
auglichem/molecule/models/deepgcn.py
auglichem/molecule/models/gcn.py
auglichem/molecule/models/gine.py
auglichem/utils/__init__.py
auglichem/utils/_constants.py
auglichem/utils/_splitting.py