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Gilmullin Almaz commited on Jul 9, 2025

Commit

41887bd

1 Parent(s): 72a3513

Enhance planning results display and download functionality with improved HTML report generation

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Files changed (1) hide show

app.py +185 -71

app.py CHANGED Viewed

@@ -532,8 +532,8 @@ def display_planning_results():
                     )
                     image_counter += 1
                     reactions = tree.synthesis_route(route_id)
-                    for reaction in reactions:
-                        st.write(reaction)
                 else:
                     st.warning(
                         f"Could not generate SVG for route {route_id}."
@@ -541,83 +541,192 @@ def display_planning_results():
                 if image_counter >= 20:
                     break
-            # st.warning(
-            #     "No reaction path found for the target molecule with the current settings."
-            # )
-            # st.write(
-            #     "Consider adjusting planning options (e.g., increase iterations, adjust depth, check molecule validity)."
-            # )
-            # stat_col, _ = st.columns(2)
-            # with stat_col:
-            #     st.subheader("Run Statistics (No Solution)")
-            #     try:
-            #         if (
-            #             "target_smiles" not in res
-            #             and "target_smiles" in st.session_state
-            #         ):
-            #             res["target_smiles"] = st.session_state.target_smiles
-            #         cols_to_show = [
-            #             col
-            #             for col in [
-            #                 "target_smiles",
-            #                 "num_nodes",
-            #                 "num_iter",
-            #                 "search_time",
-            #             ]
-            #             if col in res
-            #         ]
-            #         if cols_to_show:
-            #             df = pd.DataFrame(res, index=[0])[cols_to_show]
-            #             st.dataframe(df)
-            #         else:
-            #             st.write("No statistics to display for the unsuccessful run.")
-            #     except Exception as e:
-            #         st.error(f"Error displaying statistics: {e}")
-            #         st.write(res)
 def download_planning_results():
     """6. Planning Results Download: Providing functionality to download."""
     if (
-        st.session_state.get("planning_done", False)
-        and st.session_state.res
-        and st.session_state.res.get("solved", False)
     ):
-        res = st.session_state.res
-        tree = st.session_state.tree
-        # This section is usually placed within a column in the original script
-        # We'll assume it's called after display_planning_results and can use a new column or area.
-        # For proper layout, this should be integrated with display_planning_results' columns.
-        # For now, creating a placeholder or separate section for downloads:
-        # st.subheader("Downloads") # This might be redundant if called within a layout context.
-        # The original code places downloads in the second column of planning results.
-        # To replicate, we'd need to pass the column object or call this within that context.
-        # Simulating this by just creating the download links:
-        try:
-            html_body = generate_results_html(tree, html_path=None, extended=True)
-            dl_html = download_button(
-                html_body,
-                f"results_synplanner_{st.session_state.target_smiles}.html",
-                "Download results (HTML)",
-            )
-            if dl_html:
-                st.markdown(dl_html, unsafe_allow_html=True)
-            try:
-                res_df = pd.DataFrame(res, index=[0])
-                dl_csv = download_button(
-                    res_df,
-                    f"stats_synplanner_{st.session_state.target_smiles}.csv",
-                    "Download statistics (CSV)",
-                )
-                if dl_csv:
-                    st.markdown(dl_csv, unsafe_allow_html=True)
-            except Exception as e:
-                st.error(f"Could not prepare statistics CSV for download: {e}")
-        except Exception as e:
-            st.error(f"Error generating download links for planning results: {e}")
 def setup_clustering():
@@ -1281,6 +1390,11 @@ def main():
             with download_col:
                 st.subheader("Planning Downloads")  # Adding a subheader for clarity
                 download_planning_results()
     # Clustering section (setup button, display, download)
     if (

                     )
                     image_counter += 1
                     reactions = tree.synthesis_route(route_id)
+                    for step in  range(len(reactions)):
+                        st.markdown(f"Step {step+1} - {reactions[step]}")
                 else:
                     st.warning(
                         f"Could not generate SVG for route {route_id}."
                 if image_counter >= 20:
                     break
+def generate_results_html_mod(tree: Tree,
+                              html_path: str = None,
+                              aam: bool = False,
+                              extended: bool = False):
+    """Either writes out a full report (if html_path given),
+       or returns a single HTML string while showing a Streamlit
+       progress bar (if html_path is None)."""
+    # 1) Prepare routes
+    MoleculeContainer.depict_settings(aam=aam)
+    if not extended:
+        routes = list(tree.nodes.keys())[1:tree.config.max_iterations:50]
+    else:
+        routes = list(tree.nodes.keys())
+    total = len(routes)
+    # 2) Exact same header, summary and footer as your original
+    header = """<!doctype html>
+    <html lang="en">
+    <head>
+    <link href="https://cdn.jsdelivr.net/npm/bootstrap@5.1.3/dist/css/bootstrap.min.css"
+            rel="stylesheet"
+            integrity="sha384-1BmE4kWBq78iYhFldvKuhfTAU6auU8tT94WrHftjDbrCEXSU1oBoqyl2QvZ6jIW3"
+            crossorigin="anonymous">
+    <script src="https://cdn.jsdelivr.net/npm/bootstrap@5.1.3/dist/js/bootstrap.bundle.min.js"
+            integrity="sha384-ka7Sk0Gln4gmtz2MlQnikT1wXgYsOg+OMhuP+IlRH9sENBO0LRn5q+8nbTov4+1p"
+            crossorigin="anonymous"></script>
+    <meta charset="utf-8">
+    <meta name="viewport" content="width=device-width, initial-scale=1">
+    <title>Predicted Paths Report</title>
+    </head>
+    <body>
+    <table class="table table-striped table-hover caption-top">
+    <caption><h3>Retrosynthetic Routes Report</h3></caption>
+    <tbody>
+    """
+    td = '<td style="text-align:left; border:1px solid black; border-spacing:0">'
+    legend = f"""
+    <tr>{td}
+    <div>
+        <svg width="30" height="30" viewBox="0 0 1 1" xmlns="http://www.w3.org/2000/svg">
+        <circle cx="0.5" cy="0.5" r="0.5" fill="rgb(152,238,255)" fill-opacity="0.35"/>
+        </svg> Target Molecule
+        <svg width="30" height="30" viewBox="0 0 1 1" xmlns="http://www.w3.org/2000/svg">
+        <circle cx="0.5" cy="0.5" r="0.5" fill="rgb(240,171,144)" fill-opacity="0.35"/>
+        </svg> Molecule Not In Stock
+        <svg width="30" height="30" viewBox="0 0 1 1" xmlns="http://www.w3.org/2000/svg">
+        <circle cx="0.5" cy="0.5" r="0.5" fill="rgb(155,250,179)" fill-opacity="0.35"/>
+        </svg> Molecule In Stock
+    </div>
+    </td></tr>
+    """
+    summary = (
+        f"<tr>{td}Target: {tree.nodes[1].curr_precursor}</td></tr>\n"
+        f"<tr>{td}Tree size: {len(tree)} nodes</td></tr>\n"
+        f"<tr>{td}Visited nodes: {len(tree.visited_nodes)}</td></tr>\n"
+        f"<tr>{td}Found paths: {total}</td></tr>\n"
+        f"<tr>{td}Time: {tree.curr_time:.4f} s</td></tr>\n"
+        + legend
+    )
+    footer = """
+    </tbody>
+    </table>
+    </body>
+    </html>
+    """
+    # 3) If writing to disk, just stream without UI
+    if html_path:
+        with open(html_path, "w", encoding="utf-8") as out:
+            out.write(header)
+            out.write(summary)
+            for route_id in routes:
+                # build each route exactly as before
+                score = round(tree.route_score(route_id), 3)
+                steps = tree.synthesis_route(route_id)
+                svg   = get_route_svg_mod(tree, route_id)
+                # one-shot build
+                block = (
+                    f"<tr style='line-height:250%'>{td}"
+                    f"<b style='font-size:18px'>Route {route_id}; "
+                    f"Steps: {len(steps)}; Score: {score}</b>"
+                    f"</td></tr>\n"
+                    f"<tr><td>{svg}</td></tr>\n"
+                    "<tr><td>"
+                    + "".join(f"<b>Step {i+1}:</b> {s}<br>\n"
+                              for i, s in enumerate(steps))
+                    + "</td></tr>\n"
+                )
+                out.write(block)
+            out.write(footer)
+        return
+    # 4) Otherwise, show Streamlit bar as we build in-memory
+    prog_text = "Rendering routes"
+    prog_bar = st.progress(0.0, text=prog_text)
+    html_chunks = [header, summary]
+    for i, route_id in enumerate(routes, start=1):
+        score = round(tree.route_score(route_id), 3)
+        steps = tree.synthesis_route(route_id)
+        svg   = get_route_svg_mod(tree, route_id)
+        block = (
+            f"<tr style='line-height:250%'>{td}"
+            f"<b style='font-size:18px'>Route {route_id}; "
+            f"Steps: {len(steps)}; Score: {score}</b>"
+            f"</td></tr>\n"
+            f"<tr><td>{svg}</td></tr>\n"
+            "<tr><td>"
+            + "".join(f"<b>Step {j+1}:</b> {s}<br>\n"
+                      for j, s in enumerate(steps))
+            + "</td></tr>\n"
+        )
+        html_chunks.append(block)
+        # update Streamlit bar exactly like your MCTS example
+        frac = min(1.0, i / total)
+        prog_bar.progress(frac, text=f"{prog_text} ({i}/{total})")
+    html_chunks.append(footer)
+    prog_bar.empty()
+    return "".join(html_chunks)
 def download_planning_results():
+    """6. Planning Results Download: Deferring computation until button press."""
+    if st.session_state.get("planning_done") and st.session_state.res and st.session_state.res.get("solved"):
+        # --- Full HTML Report Download ---
+        if st.button("Generate Full HTML Report", key="gen_plan_html"):
+            with st.spinner("Generating HTML report..."):
+                st.session_state.planning_report_html = generate_results_html(st.session_state.tree, html_path=None, extended=True)
+        if st.session_state.get("planning_report_html"):
+            st.download_button(
+                label="Download Full Report (HTML)",
+                data=st.session_state.planning_report_html,
+                file_name=f"full_report_{st.session_state.target_smiles}.html",
+                mime="text/html",
+            )
+        # --- Statistics CSV Download (fast, so no deferral needed) ---
+        try:
+            res_df = pd.DataFrame(st.session_state.res, index=[0])
+            csv_data = res_df.to_csv(index=False).encode('utf-8')
+            st.download_button(
+                label="Download Statistics (CSV)",
+                data=csv_data,
+                file_name=f"stats_synplanner_{st.session_state.target_smiles}.csv",
+                mime="text/csv",
+            )
+        except Exception as e:
+            st.error(f"Could not prepare statistics CSV for download: {e}")
+def download_planning_results_mod():
     """6. Planning Results Download: Providing functionality to download."""
     if (
+        st.session_state.get("planning_done", True)
     ):
+        if st.button("Generate Full HTML Report", key="gen_plan_html"):
+            with st.spinner("Generating HTML report..."):
+                planning_report_html = generate_results_html_mod(st.session_state.tree, html_path=None, extended=True)
+            st.download_button(
+                label=f"Download Full Report (HTML) max {len(st.session_state.tree.nodes)} routes",
+                data=planning_report_html,
+                file_name=f"full_report_{st.session_state.target_smiles}.html",
+                mime="text/html",
+            )
+        if st.button("Generate Short HTML Report", key="gen_plan_html_short"):
+            with st.spinner("Generating HTML report..."):
+                short_planning_report_html = generate_results_html_mod(st.session_state.tree, html_path=None, extended=False)
+            num_short = len(list(st.session_state.tree.nodes.keys())[1:st.session_state.tree.config.max_iterations:50])
+            st.download_button(
+                label=f"Download Short Report (HTML) max {num_short} routes",
+                data=short_planning_report_html,
+                file_name=f"short_report_{st.session_state.target_smiles}.html",
+                mime="text/html",
+            )
+        # except Exception as e:
+        #     st.error(f"Error generating download links for planning results: {e}")
 def setup_clustering():
             with download_col:
                 st.subheader("Planning Downloads")  # Adding a subheader for clarity
                 download_planning_results()
+        else:
+            download_col, _ = st.columns(2, gap="medium")  # Placeholder for download column
+            with download_col:
+                st.subheader("Planning Downloads")  # Adding a subheader for clarity
+                download_planning_results_mod()
     # Clustering section (setup button, display, download)
     if (