Refactor error handling in setup_planning_options to raise specific exceptions and improve clarity in SMILES parsing and resource loading.

app.py

@@ -322,7 +322,7 @@ def setup_planning_options():
             options=("uct", "puct", "value"),
             index=0,
             key="ucb_type_input",
-        )  # Fixed label
+        )
         c_ucb = st.number_input(
             "C coefficient of UCB",
             value=0.1,
@@ -392,70 +392,70 @@ def setup_planning_options():
         try:
             target_molecule = mol_from_smiles(active_smile_code, clean_stereo=True)
             if target_molecule is None:
-                st.error(f"Could not parse the input SMILES: {active_smile_code}")
-            else:
-                (
-                    building_blocks_path,
-                    ranking_policy_weights_path,
-                    reaction_rules_path,
-                ) = load_planning_resources_cached()
-                with st.spinner("Running retrosynthetic planning..."):
-                    with st.status("Loading resources...", expanded=False) as status:
-                        st.write("Loading building blocks...")
-                        building_blocks = load_building_blocks(
-                            building_blocks_path, standardize=False
-                        )
-                        st.write("Loading reaction rules...")
-                        reaction_rules = load_reaction_rules(reaction_rules_path)
-                        st.write("Loading policy network...")
-                        policy_config = PolicyNetworkConfig(
-                            weights_path=ranking_policy_weights_path
-                        )
-                        policy_function = PolicyNetworkFunction(
-                            policy_config=policy_config
-                        )
-                        status.update(label="Resources loaded!", state="complete")
-
-                    tree_config = TreeConfig(
-                        search_strategy=planning_params["search_strategy"],
-                        evaluation_type="rollout",  # This was hardcoded, keeping it.
-                        max_iterations=planning_params["max_iterations"],
-                        max_depth=planning_params["max_depth"],
-                        min_mol_size=planning_params["min_mol_size"],
-                        init_node_value=0.5,  # This was hardcoded
-                        ucb_type=planning_params["ucb_type"],
-                        c_ucb=planning_params["c_ucb"],
-                        silent=True,  # This was hardcoded
+                raise ValueError(f"Could not parse the input SMILES: {active_smile_code}")
+            
+            (
+                building_blocks_path,
+                ranking_policy_weights_path,
+                reaction_rules_path,
+            ) = load_planning_resources_cached()
+            with st.spinner("Running retrosynthetic planning..."):
+                with st.status("Loading resources...", expanded=False) as status:
+                    st.write("Loading building blocks...")
+                    building_blocks = load_building_blocks(
+                        building_blocks_path, standardize=False
                     )
-
-                    tree = Tree(
-                        target=target_molecule,
-                        config=tree_config,
-                        reaction_rules=reaction_rules,
-                        building_blocks=building_blocks,
-                        expansion_function=policy_function,
-                        evaluation_function=None,  # This was hardcoded
+                    st.write("Loading reaction rules...")
+                    reaction_rules = load_reaction_rules(reaction_rules_path)
+                    st.write("Loading policy network...")
+                    policy_config = PolicyNetworkConfig(
+                        weights_path=ranking_policy_weights_path
                     )
+                    policy_function = PolicyNetworkFunction(
+                        policy_config=policy_config
+                    )
+                    status.update(label="Resources loaded!", state="complete")
+
+                tree_config = TreeConfig(
+                    search_strategy=planning_params["search_strategy"],
+                    evaluation_type="rollout",
+                    max_iterations=planning_params["max_iterations"],
+                    max_depth=planning_params["max_depth"],
+                    min_mol_size=planning_params["min_mol_size"],
+                    init_node_value=0.5,
+                    ucb_type=planning_params["ucb_type"],
+                    c_ucb=planning_params["c_ucb"],
+                    silent=True,
+                )
 
-                    mcts_progress_text = "Running MCTS iterations..."
-                    mcts_bar = st.progress(0, text=mcts_progress_text)
-                    for step, (solved, route_id) in enumerate(tree):
-                        progress_value = min(
-                            1.0, (step + 1) / planning_params["max_iterations"]
-                        )
-                        mcts_bar.progress(
-                            progress_value,
-                            text=f"{mcts_progress_text} ({step+1}/{planning_params['max_iterations']})",
-                        )
+                tree = Tree(
+                    target=target_molecule,
+                    config=tree_config,
+                    reaction_rules=reaction_rules,
+                    building_blocks=building_blocks,
+                    expansion_function=policy_function,
+                    evaluation_function=None,
+                )
+
+                mcts_progress_text = "Running MCTS iterations..."
+                mcts_bar = st.progress(0, text=mcts_progress_text)
+                for step, (solved, route_id) in enumerate(tree):
+                    progress_value = min(
+                        1.0, (step + 1) / planning_params["max_iterations"]
+                    )
+                    mcts_bar.progress(
+                        progress_value,
+                        text=f"{mcts_progress_text} ({step+1}/{planning_params['max_iterations']})",
+                    )
 
-                    res = extract_tree_stats(tree, target_molecule)
+                res = extract_tree_stats(tree, target_molecule)
 
-                    st.session_state["tree"] = tree
-                    st.session_state["res"] = res
-                    st.session_state.planning_done = True
-                    st.rerun()
+                st.session_state["tree"] = tree
+                st.session_state["res"] = res
+                st.session_state.planning_done = True
+                st.rerun()
 
-        except Exception as e:
+        except (ValueError, KeyError, FileNotFoundError, TypeError) as e:
             st.error(f"An error occurred during planning: {e}")
             st.session_state.planning_done = False