custom-gcn

pip install torch_scatter rdkit

pip install torch_geometric

example

from transformers import AutoModel

device = 'cpu'
smiles = ['CCCC', 'C#C/C(C)=C(/[CH2])C', 'NNNNN']

model = AutoModel.from_pretrained("Huhujingjing/custom-gcn", trust_remote_code=True).to(device)

output = model.predict_smiles(smiles)

print(output)