A family-specific deep neural network model for structure-based virtual screening
./main.py --config configs/fernie_kernie.json
./main.py -w predict -i /y/Aurora/Fernie/data/structure_based_data/MUV_feature/MUV.Kinase.undersample.pickle -o /y/Aurora/Fernie/debug/MUV_kinase.csv -c /y/Aurora/Fernie/debug/pure_pytorch/experiments/Kernie/checkpoints/model_best.pth.tar
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