GGI-DDI: Identifying Key Molecular Substructures by Granule Learning to Interpret the Prediction of Drug-drug Interaction.
Our DDI data can be downloaded from this link.
numpy==1.24.3
rdkit==2023.3.1
scikit_learn== 1.2.2
torch==1.12.1
torch_geometric==2.3.1
If you want to run our code directly, you can download and unzip our data.
If you want to run the experiment for C1, run train.py using
python train.py
If you want to run the experiment for C2 or C3, run train_cold.py using
python train_cold.py
More instructions will be updated.