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Add rdkit to CI requirements
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carriepl-mila committed Aug 8, 2023
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Expand Up @@ -7,6 +7,6 @@ python -m pip install torch-scatter torch-geometric -f https://data.pyg.org/whl/
# Requirements to run
python -m pip install numpy pandas hydra-core tqdm torchtyping scikit-learn
# Conditional requirements to run
python -m pip install wandb matplotlib plotly pymatgen pyxtal torchani
python -m pip install wandb matplotlib plotly pymatgen pyxtal torchani rdkit
# Test and code formatting packages
python -m pip install black isort pytest pytest-repeat

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