/DeepNC

Primary LanguagePython

DeepNC

Software requirements:

  • Python >= 3.7
  • pytorch >= 1.6
  • torch-geometric >= 1.6.1
  • rdkit

Running steps in terminal:

1. Prepare data

python prepare_data.py

2. Train a model

python training.py x y z

  • x=[0,1,2]: 0 for Davis dataset, 1 for Kiba dataset, 2 for Allergy dataset.
  • y=[0,1]: 0 for GEN, 1 for HGC-GCN
  • z is the index of CUDA you use (choose 0 if you use 'cuda:0')

3. Train a model with validation

python training_validation.py x y z

  • x=[0,1,2]: 0 for Davis dataset, 1 for Kiba dataset, 2 for Allergy dataset.
  • y=[0,1]: 0 for GEN, 1 for HGC-GCN
  • z is the index of CUDA you use (choose 0 if you use 'cuda:0')