安装ConfGF环境

# Create conda environment
conda create -n confgf python=3.7

# Activate the environment
conda activate confgf

# Install packages
conda install -y -c pytorch pytorch=1.7.0 torchvision torchaudio cudatoolkit=10.2
conda install -y -c rdkit rdkit==2020.03.2.0
conda install -y scikit-learn pandas decorator ipython networkx tqdm matplotlib
conda install -y -c conda-forge easydict
pip install pyyaml

# Install PyTorch Geometric

pip install torch-cluster==1.5.8 -f https://data.pyg.org/whl/torch-1.7.0%2Bcu102/torch_cluster-1.5.8-cp37-cp37m-linux_x86_64.whl

pip install torch-scatter==2.0.5 -f https://data.pyg.org/whl/torch-1.7.0%2Bcu102/torch_scatter-2.0.5-cp37-cp37m-linux_x86_64.whl

pip install torch-sparse==0.6.8 -f https://data.pyg.org/whl/torch-1.7.0%2Bcu102/torch_sparse-0.6.8-cp37-cp37m-linux_x86_64.whl

pip install  torch-spline-conv==1.2.0 -f https://data.pyg.org/whl/torch-1.7.0%2Bcu102/torch_spline_conv-1.2.0-cp37-cp37m-linux_x86_64.whl

pip install torch-geometric==1.6.3

# Install Library
git clone https://github.com/DeepGraphLearning/ConfGF.git
cd ConfGF
python setup.py install