Python == 3.7
PyTorch == 1.9.0
PyTorch Geometry == 2.0.3
rdkit == 2020.09.2conda create -n AutoDDI python=3.7
conda activate AutoDDI
conda install pytorch==1.9.0 cudatoolkit=10.2 -c pytorch
pip install https://data.pyg.org/whl/torch-1.9.0%2Bcu102/torch_scatter-2.0.9-cp37-cp37m-linux_x86_64.whl
pip install https://data.pyg.org/whl/torch-1.9.0%2Bcu102/torch_sparse-0.6.12-cp37-cp37m-linux_x86_64.whl
pip install torch-geometric==2.0.3
pip install https://data.pyg.org/whl/torch-1.9.0%2Bcu102/torch_cluster-1.5.9-cp37-cp37m-linux_x86_64.whl
pip install https://data.pyg.org/whl/torch-1.9.0%2Bcu102/torch_spline_conv-1.2.1-cp37-cp37m-linux_x86_64.whl
conda install -c rdkit rdkitcd AutoDDI-master/download the datasets from Google Drive:
https://drive.google.com/open?id=1h_lYXoPEuLygOsMD9yyLmVqkeEGfob5rthen unzip the file
unzip AutoDDI_dataset.zipA quick start example is given by:
$ python autoddi_main.pyAn example of auto search is as follows:
first, modify the code in set_config.py file
gnn_parameter['mode'] = 'test'as
gnn_parameter['mode'] = 'search'then, run the autoddi_main.py
$ python autoddi_main.py
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