logging

app.py

@@ -25,6 +25,8 @@ from cluster.rs_cgr import *
 from cluster.clustering import *
 from StructureFingerprint import MorganFingerprint
 
+import psutil
+
 
 disable_progress_bars("huggingface_hub")
 
@@ -247,22 +249,50 @@ if submit_planning:
 
 
         ### Modified part
+        # cluster_box, z = st.columns(2, gap="medium")
+        # with cluster_box:
+        #     num_clusters = st.slider('Number of clusters to display', min_value=2, max_value=10, value=2)
+
+        # 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, max_clusters=num_clusters)
         cluster_box, z = st.columns(2, gap="medium")
         with cluster_box:
+            st.write(f"Current memory usage: {psutil.Process().memory_info().rss / 1024 / 1024:.2f} MB")
+            st.write(f"Number of winning nodes: {len(tree.winning_nodes)}")
             num_clusters = st.slider('Number of clusters to display', min_value=2, max_value=10, value=2)
 
         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, max_clusters=num_clusters)
-
+            try:
+                st.write("Starting clustering process...")
+                st.write(f"Memory before clustering: {psutil.Process().memory_info().rss / 1024 / 1024:.2f} MB")
+                
+                super_cgrs_dict = reassign_nums(tree)
+                st.write("Reassign nums completed")
+                
+                reduced_super_cgrs_dict = process_all_rs_cgrs(super_cgrs_dict)
+                st.write("Process RS CGRs completed")
+                
+                st.write(f"Memory after CGR processing: {psutil.Process().memory_info().rss / 1024 / 1024:.2f} MB")
+                
+                mfp = MorganFingerprint()
+                results = cluster_molecules(reduced_super_cgrs_dict, mfp, max_clusters=num_clusters)
+                st.write("Clustering completed")
+                
+            except Exception as e:
+                st.error(f"Clustering failed with error: {str(e)}")
+                st.write(f"Tree state valid: {hasattr(tree, 'winning_nodes')}")
+                raise e
             # Access results
             clusters = results['clusters_dict']