Update app.py

app.py

@@ -42,7 +42,9 @@ def predict(jobname, inputs, recycling_steps, sampling_steps, diffusion_samples)
         jobname = re.sub(r'[<>:"/\\|?*]', '_', jobname)
         if jobname == "":
             raise gr.Error("Job name empty or only invalid characters. Choose a plaintext name.")
-        os.makedirs(jobname, exist_ok=True)
+        if os.path.exists(jobname):
+            os.rmdir(jobname)
+        os.makedirs(jobname)
         """format Gradio Component:
         # {"chains": [
         #     {
@@ -77,7 +79,7 @@ def predict(jobname, inputs, recycling_steps, sampling_steps, diffusion_samples)
                     if chain["sdf"]!="" and chain["name"]=="":
                         raise gr.Error("Sorry, no SDF support yet.")
                 if "name" in chain.keys() and len(chain["name"])==3:
-                     sequence_data[entity_type]["ccd"] = chain["name"]
+                     sequence_data[entity_type]["ccd"] = chain["name"].upper()
                 elif "smiles" in chain.keys():
                      sequence_data[entity_type]["smiles"] = chain["smiles"]
                 else: