jourmore / ChemGCN

ChemGCN is a graph convolutional network to predict water solubilities of small molecules.

ChemGCN

ChemGCN is a graph convolutional network to predict water solubilities of small molecules.

To get started, follow the steps below:

1. Install Anaconda.

2. 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

3. Activate the environment.

conda activate chem_gcn

4. Run the training script.

python train_chemgcn.py