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LICENSE
MANIFEST.in
README.md
mkdocs.yml
pyproject.toml
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QM40_dataset_for_ML.egg-info/PKG-INFO
QM40_dataset_for_ML.egg-info/SOURCES.txt
QM40_dataset_for_ML.egg-info/dependency_links.txt
QM40_dataset_for_ML.egg-info/entry_points.txt
QM40_dataset_for_ML.egg-info/requires.txt
QM40_dataset_for_ML.egg-info/top_level.txt
Tutorials/QM40_data_access.ipynb
docs/Lmod_run.md
docs/QM40data_search.md
docs/changelog.md
docs/contributing.md
docs/faq.md
docs/gaussian_info_extractor.md
docs/index.md
docs/installation.md
docs/usage.md
docs/utils.md
docs/overrides/main.html
qm40_dataset_for_ml/Lmod_run.py
qm40_dataset_for_ml/QM40data_search.py
qm40_dataset_for_ml/__init__.py
qm40_dataset_for_ml/gaussian_info_extractor.py
qm40_dataset_for_ml/utils.py
tests/__init__.py
tests/smile_pdb_check.csv
tests/test_gaussian_lmod.py
tests/test_qm40_utils.py