Restore all original app features: Search, Reaction Detail, Reaction SVG tabs, plus add individual database tabs

app.py

@@ -662,10 +662,134 @@ def generate_arrhenius_plot(A, n, Ea, Tmin, Tmax, num_points=100, point_text="")
 
 def build_interface() -> gr.Blocks:
     with gr.Blocks(title="NIST Chemistry Explorer") as demo:
-        gr.Markdown("# NIST Chemistry WebBook Explorer\nInteractive tabs for kinetics plots and all databases")
+        gr.Markdown(
+            dedent(
+                """
+                # NIST Chemical Kinetics Explorer
+
+                Search the [NIST Chemical Kinetics Database](https://kinetics.nist.gov/kinetics/)
+                directly from Hugging Face Spaces. This tool mirrors the public advanced search form,
+                sends the same query to NIST, and formats summary plus detailed kinetics data.
+
+                ⚠️ *All results come from the live NIST website. Please respect their usage policies
+                and keep queries reasonable.*
+                """
+            )
+        )
+
+        results_state = gr.State([])
 
         with gr.Tabs():
-            # Tab 1: Kinetics Plotter
+            # Tab 1: Search (Original functionality)
+            with gr.TabItem("Search"):
+                simple_search = gr.Textbox(label="Search Query", placeholder="Enter reactants, products, or keywords (e.g., CH4 + O2)")
+
+                with gr.Row():
+                    decomp = gr.Checkbox(label="Only decomposition reactions", value=False)
+                    category = gr.Dropdown(label="Result type filter", choices=CATEGORY_CHOICES, value=str(Category.any.value))
+                    units = gr.Textbox(
+                        label="Optional Units token",
+                        placeholder="Leave blank to use NIST account defaults",
+                    )
+
+                search_button = gr.Button("Search NIST", variant="primary")
+                search_status = gr.Markdown()
+                result_table = gr.Dataframe(
+                    headers=["#", "Records", "Reaction", "Detail URL"],
+                    datatype=["number", "number", "str", "str"],
+                    interactive=False,
+                    wrap=True,
+                )
+
+            # Tab 2: Reaction Detail (Original functionality)
+            with gr.TabItem("Reaction Detail"):
+                selection = gr.Dropdown(
+                    label="Select a reaction from the latest search",
+                    choices=[],
+                    interactive=False,
+                )
+                manual_url = gr.Textbox(
+                    label="Or paste a NIST detail URL",
+                    placeholder="https://kinetics.nist.gov/kinetics/ReactionSearch?....",
+                )
+                detail_button = gr.Button("Fetch Reaction Detail")
+
+                # Reaction metadata and details
+                detail_markdown = gr.Markdown()
+
+                # Kinetics data table
+                dataset_table = gr.Dataframe(
+                    headers=["Section", "Squib", "Temp [K]", "A", "n", "Ea [J/mole]", "k(298 K)", "Order", "Squib URL"],
+                    datatype=["str"] * 9,
+                    interactive=False,
+                    wrap=True,
+                )
+
+                # Reaction SVG visualization
+                with gr.Row():
+                    gr.Markdown("### Reaction Structure")
+                reaction_svg = gr.HTML()
+
+                # Arrhenius plot
+                with gr.Row():
+                    gr.Markdown("### Arrhenius Plot")
+                reaction_plot = gr.Plot()
+
+            # Tab 3: Reaction SVG (Original functionality)
+            with gr.TabItem("Reaction SVG"):
+                gr.Markdown(
+                    "Render an RDKit reaction sketch from reaction SMILES/SMARTS. "
+                    "Example: `CCO.O=C=O>>CC(=O)O` or `[CH3:1].[Cl:2][C@@H](F)[Br]>>[CH3:1][C@@H](F)[Cl]`."
+                )
+
+                # Common reaction examples
+                common_reactions = [
+                    ("Ethanol esterification", "CCO.CC(=O)O>>CC(=O)OCC.O"),
+                    ("Methane combustion", "C.O>>CO2"),
+                    ("Ethylene hydration", "C=C.O>>CCO"),
+                    ("Acetylene + HBr", "C#C.Br>>C=CBr"),
+                    ("Benzene nitration", "c1ccccc1.O=N(=O)O>>c1ccc(cc1)[N+](=O)[O-].O"),
+                    ("Methyl radical + Ethane", "[CH3].CC>>[CH4].C"),
+                    ("Chlorine + Hydrogen", "Cl.C>>CCl"),
+                    ("Propane oxidation", "CCC.O>>CC(C)=O"),
+                ]
+
+                with gr.Row():
+                    reaction_preset = gr.Dropdown(
+                        label="Common Reactions",
+                        choices=[label for label, _ in common_reactions],
+                        interactive=True
+                    )
+                    preset_dict = {label: smiles for label, smiles in common_reactions}
+
+                reaction_input = gr.Textbox(
+                    label="Reaction SMILES/SMARTS",
+                    placeholder="Reactant1.Reactant2>>Product1.Product2",
+                    lines=2,
+                )
+
+                def populate_from_preset(preset_name):
+                    if preset_name and preset_name in preset_dict:
+                        return preset_dict[preset_name]
+                    return ""
+
+                reaction_preset.change(
+                    fn=populate_from_preset,
+                    inputs=reaction_preset,
+                    outputs=reaction_input,
+                )
+
+                render_button = gr.Button("Render Reaction", variant="secondary")
+                reaction_svg_output = gr.HTML()
+                render_status = gr.Markdown()
+
+                render_button.click(
+                    fn=render_reaction_svg,
+                    inputs=reaction_input,
+                    outputs=[reaction_svg_output, render_status],
+                )
+
+            # Tab 4: Kinetics Plotter
             with gr.TabItem("Kinetics Plotter"):
                 with gr.Row():
                     with gr.Column():
@@ -691,7 +815,7 @@ def build_interface() -> gr.Blocks:
                     outputs=[plot_output, thermo_table, info_output]
                 )
 
-            # Tabs 2–13: One per database
+            # Tabs 5-16: One per NIST database
             for db_name in DB_TABS.keys():
                 with gr.TabItem(db_name):
                     gr.Markdown(f"### {db_name}\n{DB_TABS[db_name]['summary']}")
@@ -722,6 +846,26 @@ def build_interface() -> gr.Blocks:
                             return fetch_specific_db(db_name, formula)
                         fetch_btn.click(wrapped_fetch, inputs=[formula_input], outputs=[output_md, output_df, output_plot])
 
+        # Event handlers for original functionality
+        search_button.click(
+            fn=perform_search,
+            inputs=[simple_search, decomp, category, units],
+            outputs=[result_table, search_status, selection, results_state],
+        )
+
+        detail_button.click(
+            fn=fetch_detail,
+            inputs=[selection, manual_url],
+            outputs=[detail_markdown, dataset_table, reaction_plot, reaction_svg],
+        )
+
+        # Auto-render SVG when selection changes
+        selection.change(
+            fn=fetch_detail,
+            inputs=[selection, manual_url],
+            outputs=[detail_markdown, dataset_table, reaction_plot, reaction_svg],
+        )
+
         # Examples (global or per-tab)
         gr.Examples(
             examples=[