• Create a new conda environment using:
  $ conda create -n dsbin
• Installing RDKit:
  $ conda install -c rdkit rdkit
• Installing other dependencies:
  $ conda install -c pytorch pytorch
$ pip install dgl (Please check here for installing for different cuda builds)
  $ pip install numpy
$ pip install pandas
$ pip install tqdm
$ pip install sklearn
$ pip install networkx

To run the code following isntructions can be followed.

python main.py --name dsbin