This project forked from shuangwangcn/mcn_model
License: MIT License
numpy == 1.18.5
pytorch == 1.6.0
PyG (torch-geometric) == 1.16.1
rdkit == 2020.03.3
The original data of protein and molecules are obtained from DUD-E.
The model is trained on the training dataset.
python train_MCN_target.py
This is to do the prediction with the models we trained. And this step is to reproduce the experiments.
python Model_test.py
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