ChemGCN
ChemGCN is a graph convolutional network to predict water solubilities of small molecules.
Install / Use
/learn @gauravsdeshmukh/ChemGCNREADME
ChemGCN
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
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