CMPRY

Files in the folder

• data

  • test: contain 860 training data and 172 test data
  • strict_test: contain 700 training data and 32 test data

• pretrain : codes to pretrain CMPNN and save pretrained model

• src: codes of CMPNN

Running the code

• test using trained model

python test.py --dataset test

#or test on strict_test set
python test.py --dataset strict_test

• train the model

#train model and test 
python main.py

#or train model and test on strict_test set
python main_strict_test.py

• running environment

conda env create -f environment.yaml
#or
pip install -r requirements.txt