added clustering and display blocks

app.py

@@ -19,6 +19,13 @@ from synplan.utils.config import TreeConfig, PolicyNetworkConfig
 from synplan.utils.loading import load_reaction_rules, load_building_blocks
 from synplan.utils.visualisation import generate_results_html, get_route_svg
 
+
+from cluster.super_cgr import *
+from cluster.rs_cgr import *
+from cluster.clustering import *
+from StructureFingerprint import MorganFingerprint
+
+
 disable_progress_bars("huggingface_hub")
 
 smiles_parser = SMILESRead.create_parser(ignore=True)
@@ -238,6 +245,30 @@ if submit_planning:
                 route_score = round(tree.route_score(node_id), 3)
                 st.image(get_route_svg(tree, node_id), caption=f"Route {node_id}; {num_steps} steps; Route score: {route_score}")
 
+
+        ### Modified part
+        submit_clustering = st.button('Start clustering')
+
+        if submit_clustering:
+            st.subheader("Examples of clusters")
+            super_cgrs_dict = reassign_nums(tree)
+
+            reduced_super_cgrs_dict = process_all_rs_cgrs(super_cgrs_dict)
+
+            mfp = MorganFingerprint()
+
+            results = cluster_molecules(reduced_super_cgrs_dict, mfp)
+
+            # Access results
+            clusters = results['clusters_dict']
+
+            for cluster_num, node_id_list in clusters.items():
+                print(cluster_num)
+                node_id = node_id_list[0]
+                num_steps = len(tree.synthesis_route(node_id))
+                route_score = round(tree.route_score(node_id), 3)
+                st.image(get_route_svg(tree, node_id), caption=f"Route {node_id}; {num_steps} steps; Route score: {route_score}")
+
         stat_col, download_col = st.columns(2, gap="medium")
 
         with stat_col: