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install.sh
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install.sh
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pip install torch==1.8.1+{cuda_version_OR_cpu} torchvision==0.9.1+{cuda_version_OR_cpu} torchaudio==0.8.1 -f https://download.pytorch.org/whl/torch_stable.html
pip install torch-scatter -f https://data.pyg.org/whl/torch-1.8.1+{cuda_version_OR_cpu}
pip install torch-sparse -f https://data.pyg.org/whl/torch-1.8.1+{cuda_version_OR_cpu}.html
pip install torch-cluster -f https://data.pyg.org/whl/torch-1.8.1+{cuda_version_OR_cpu}.html
pip install torch-spline-conv -f https://data.pyg.org/whl/torch-1.8.1+{cuda_version_OR_cpu}.html
pip install torch-geometric==1.7.2
pip install pytorch-lightning
pip install pot
pip install rdkit-pypi
conda install -c conda-forge openbabel
pip install h5py
pip install scikit-image
pip install vina
conda install -c conda-forge oddt
conda install -c conda-forge plip
conda install -c conda-forge biopython
pip install biopandas
pip install ipywidegts
pip install py3Dmol