add error when no smiles

IMI-COMBINE · Jun 25, 2024 · 5a51058 · 5a51058
1 parent 7bf15f8
commit 5a51058
Showing 1 changed file with 8 additions and 0 deletions.
diff --git a/pages/2_Model_Prediction.py b/pages/2_Model_Prediction.py
@@ -119,6 +119,10 @@
     else:
         smiles_df = pd.DataFrame(text_input.split("\n"), columns=["smiles"])
 
+    if smiles_df.empty:
+        st.write("No SMILES provided.")
+        st.stop()
+
     if fingerprint == "MHFP6":
         fingerprint_name = "mhfp6"
     elif fingerprint == "ECFP4":
@@ -193,6 +197,10 @@
         ["smiles", fingerprint_name]
     ]
 
+    if smiles_df.empty:
+        st.write("No SMILES provided.")
+        st.stop()
+
     predictions = model.predict(smiles_df_subset[fingerprint_name].tolist())
     prediction_proba = model.predict_proba(smiles_df_subset[fingerprint_name].tolist())
     label_classes = model.classes_.tolist()