Link to last molecule computed

app.py

@@ -56,16 +56,24 @@ def compute_Chai1(
         for ii, (scores, cif) in enumerate(results):
             (Path(output_dir) / f"{run_id}-scores.model_idx_{ii}.npz").write_bytes(scores)
             (Path(output_dir) / f"{run_id}-preds.model_idx_{ii}.cif").write_text(cif)
+        
+        cif_name = Path(output_dir) / f"{run_id}-preds.model_idx_{ii}.cif"
+        pdb_name = cif_name.split('.cif')[0] + '.pdb'
+        st = gemmi.read_structure(cif_name)
+        st.write_minimal_pdb(pdb_name)
+        
+        return pdb_name
+
+
+# Create the Gradio interface
 
+reps = [{"model": 0,"style": "cartoon","color": "whiteCarbon"}]
 
-# Create a standard Gradio interface
-demo = gr.Interface(
-    fn=compute_Chai1,
-    inputs=gr.Number(label="Enter a number"),
-    outputs=gr.Number(label="Square of the number"),
-    title="Compute Square using Modal",
-    description="Enter a number to compute its square using a remote Modal function."
-)
+with gr.Blocks() as demo:
+    inp = gr.Textbox(placeholder="Sequence file", label="Input Fasta file")
+    btn = gr.Button("Run")
+    out = Molecule3D(label="Molecule3D", reps=reps)
+    btn.click(fn=compute_Chai1, inputs=[inp], outputs=[out])
 
 # Launch both the Gradio web interface and the MCP server
 if __name__ == "__main__":