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env.yml
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env.yml
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channels:
- conda-forge
dependencies:
- python >=3.8
- pip
- tqdm
- loguru
- joblib
- fsspec >=2021.9
- s3fs >=2021.9
- gcsfs >=2021.9
- platformdirs
- packaging
- typing_extensions
- importlib_resources
# Scientific
- pandas
- numpy
- scipy
- pillow
- matplotlib
- scikit-learn
# Chemistry
- rdkit >=2021.03
- selfies
# Optional deps
- openpyxl
- networkx
- nglview
- ipywidgets =7.7 # because of nglview
- xlsxwriter
- pyarrow
# Dev
- pytest >=6.0
- pytest-cov
- pytest-xdist
- black >=23
- jupyterlab
- mypy
- codecov
- nbconvert
# Doc
- mkdocs
- mkdocs-material >=7.1.1
- mkdocs-material-extensions
- mkdocstrings
- mkdocstrings-python
- mkdocs-jupyter
- markdown-include
- mdx_truly_sane_lists
- mike >=1.0.0
- seaborn