.gitignore
.readthedocs.yaml
CITATION.cff
CODE_OF_CONDUCT.md
CONTRIBUTING.md
LICENSE
README.md
pyproject.toml
.github/workflows/build-install.yaml
.github/workflows/coverage.yaml
.github/workflows/pylint.yaml
.github/workflows/pypi.yaml
.github/workflows/unittest.yaml
docs/Makefile
docs/make.bat
docs/source/api.rst
docs/source/changelog.rst
docs/source/cli.rst
docs/source/conf.py
docs/source/index.rst
docs/source/installation.rst
docs/source/sg_execution_times.rst
docs/source/tutorial.rst
docs/source/_autosummary/aidsorb.data.rst
docs/source/_autosummary/aidsorb.datamodules.rst
docs/source/_autosummary/aidsorb.litmodules.rst
docs/source/_autosummary/aidsorb.modules.rst
docs/source/_autosummary/aidsorb.transforms.rst
docs/source/_autosummary/aidsorb.utils.rst
docs/source/_autosummary/aidsorb.visualize.rst
docs/source/_static/custom.css
docs/source/_templates/module.rst
docs/source/examples/IRMOF-1.xyz
docs/source/examples/README.rst
docs/source/examples/config.yaml
docs/source/examples/labels.csv
docs/source/examples/plot_pcd.py
docs/source/examples/resume.py
docs/source/images/Cu-BTC.gif
docs/source/images/IRMOF-1.gif
docs/source/images/UiO-66.gif
docs/source/images/aidsorb_logo_dark.svg
docs/source/images/aidsorb_logo_inkscape.svg
docs/source/images/aidsorb_logo_light.svg
docs/source/images/pcd_plotly.html
src/aidsorb/__init__.py
src/aidsorb/_cli.py
src/aidsorb/_internal.py
src/aidsorb/_torch_utils.py
src/aidsorb/_transforms_utils.py
src/aidsorb/data.py
src/aidsorb/datamodules.py
src/aidsorb/litmodules.py
src/aidsorb/modules.py
src/aidsorb/transforms.py
src/aidsorb/utils.py
src/aidsorb/visualize.py
src/aidsorb.egg-info/PKG-INFO
src/aidsorb.egg-info/SOURCES.txt
src/aidsorb.egg-info/dependency_links.txt
src/aidsorb.egg-info/entry_points.txt
src/aidsorb.egg-info/requires.txt
src/aidsorb.egg-info/top_level.txt
src/aidsorb/pkg_data/README.md
src/aidsorb/pkg_data/periodic_table.csv
tests/__init__.py
tests/test__cli.py
tests/test__torch_utils.py
tests/test__transforms_utils.py
tests/test_data.py
tests/test_datamodules.py
tests/test_lightning.py
tests/test_litmodules.py
tests/test_modules.py
tests/test_transforms.py
tests/test_utils.py
tests/test_visualize.py
tests/dummy/H2O.xyz
tests/dummy/config_example.yaml
tests/dummy/toy_dataset.csv
tests/dummy/toy_project/test.json
tests/dummy/toy_project/train.json
tests/dummy/toy_project/validation.json
tests/dummy/toy_project/pcd_data/COF-5.npy
tests/dummy/toy_project/pcd_data/Cu-BTC.npy
tests/dummy/toy_project/pcd_data/IRMOF-1.npy
tests/dummy/toy_project/pcd_data/ZIF-1.npy
tests/dummy/toy_project/pcd_data/ZnMOF-74.npy
tests/dummy/toy_project/pcd_data/ala_phe_ala.npy
tests/structures/COF-5.cif
tests/structures/Cu-BTC.cif
tests/structures/IRMOF-1.xyz
tests/structures/ZIF-1.cif
tests/structures/ZnMOF-74.cif
tests/structures/ala_phe_ala.pdb