#Requirments
- Anaconda
- PyTorch
#We used the following Python packages for core development. We tested on Python 3.8.
- python 3.8.13
- numpy 1.22.4
- pandas 1.4.2
- matplotlib 2.2.2
- scikit-learn 0.24.2
- torch 1.7.1+cu110
- torch-geometric 1.6.3
- torch-scatter 2.0.6
- torch-sparse 0.6.9
- torchvision 0.8.2+cu110
- rdkit 2019.03.1.0
- tqdm 4.64.0
- tensorboard 1.15.0
- rdkit 2022.03.03