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)
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