.gitignore
.python-version
CITATION.cff
LICENSE
README.md
pyproject.toml
requirements-dev.in
requirements.in
uv.lock
atomic_datasets/__init__.py
atomic_datasets/datatypes.py
atomic_datasets.egg-info/PKG-INFO
atomic_datasets.egg-info/SOURCES.txt
atomic_datasets.egg-info/dependency_links.txt
atomic_datasets.egg-info/requires.txt
atomic_datasets.egg-info/top_level.txt
atomic_datasets/datasets/__init__.py
atomic_datasets/datasets/chembl3d.py
atomic_datasets/datasets/crossdocked.py
atomic_datasets/datasets/geom_drugs.py
atomic_datasets/datasets/platonic_solids.py
atomic_datasets/datasets/proteins.py
atomic_datasets/datasets/qm9.py
atomic_datasets/datasets/tetris.py
atomic_datasets/datasets/tmqm.py
atomic_datasets/utils/__init__.py
atomic_datasets/utils/cache.py
atomic_datasets/utils/decorators.py
atomic_datasets/utils/download.py
atomic_datasets/utils/periodic_table.py
atomic_datasets/utils/rdkit.py
atomic_datasets/utils/visualizer.py
atomic_datasets/utils/xyz.py
atomic_datasets/wrappers/__init__.py
atomic_datasets/wrappers/jax.py
atomic_datasets/wrappers/torch.py
examples/.gitignore
examples/jax.ipynb
examples/torch.ipynb
examples/viz.ipynb
scripts/preprocess_chembl3d.py
scripts/preprocess_crossdocked.py
scripts/preprocess_geom.py
scripts/upload_to_zenodo.py
tests/wrappers/test_jax.py
tests/wrappers/test_torch.py