Update app.py

app.py

@@ -131,23 +131,20 @@ def similars_node(state: State) -> State:
   try:
   #while x == 2:
     if (state['query_smiles'] != None) and (state['query_smiles'] != '') and (state['query_smiles'] != 'none') and (state['query_smiles'] != ' '):
-      try:
-        smiles = state["query_smiles"]
+        try:
+          name = state["query_name"]
+          res = pcp.get_compounds(name, "name")
+          smiles = res[0].smiles
+          state["query_smiles"] = smiles
+          print('got smiles! ', smiles)
+        except:
+          print('Not enough information to run similars tool')
+          return state
+
         print('trying with smiles')
         res = pcp.get_compounds(smiles, "smiles", searchtype="similarity",listkey_count=50)
         props_string = f'The following molecules are similar to {smiles}: \n'
         print('got similar molecules with smiles')
-      except:
-        print('No SMILES.')
-    elif (state['query_name'] != None) and (state['query_name'] != '') and (state['query_name'] != 'none'):
-      try:
-        name = state["query_name"]
-        print('trying with name', name)
-        res = pcp.get_compounds(name, "name", searchtype="similarity",listkey_count=50)
-        props_string = f'The following molecules are similar to {name}: \n'
-        print('got similar molecules with name')
-      except:
-        print('No Name.')
     else:
       print('Not enough information to run similars tool')
       return state