Update README.md

README.md

@@ -10,4 +10,28 @@ metrics:
 - mse
 - r_squared
 pipeline_tag: graph-ml
----
+---
+
+
+```
+pip install torch_scatter rdkit
+
+pip install torch_geometric
+
+```
+
+### example
+
+
+```python
+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)
+```