ChemGCN is a graph convolutional network to predict water solubilities of small molecules.
To get started, follow the steps below:
-
Install Anaconda.
-
Install either the GPU or CPU ChemGCN environment.
conda env create --name chem_gcn --file environment_gpu.yml
OR
conda env create --name chem_gcn --file environment_cpu.yml
- Activate the environment.
conda activate chem_gcn
- Run the training script.
python train_chemgcn.py