Fix KeyError by removing references to non-existent columns reactants/products/reagents

app.py

@@ -23,8 +23,10 @@ all_reactants = []
 all_products = []
 
 for _, row in df.iterrows():
-    all_reactants.extend(row['reactants'])
-    all_products.extend(row['products'])
+    if pd.notna(row['general_reactants']):
+        all_reactants.append(row['general_reactants'])
+    if pd.notna(row['general_products']):
+        all_products.append(row['general_products'])
 
 unique_reactants = list(set(all_reactants))
 unique_products = list(set(all_products))
@@ -103,9 +105,9 @@ def generate_all_reactions_pdf():
         products_smiles = [s for s in row['products_smiles'] if s is not None]
         
         # Content
-        reactants = row['general_reactants'] if pd.notna(row['general_reactants']) else ', '.join(row['reactants'])
-        reagents = row['general_reagents'] if pd.notna(row['general_reagents']) else ', '.join(row['reagents'])
-        products = row['general_products'] if pd.notna(row['general_products']) else ', '.join(row['products'])
+        reactants = row['general_reactants'] if pd.notna(row['general_reactants']) else 'N/A'
+        reagents = row['general_reagents'] if pd.notna(row['general_reagents']) else 'N/A'
+        products = row['general_products'] if pd.notna(row['general_products']) else 'N/A'
         
         content = [
             f"<b>Reactants:</b> {reactants}",
@@ -131,9 +133,9 @@ def search_by_reaction_name(query):
     result = df[df['corrected_name'].str.lower() == query.lower()]
     if not result.empty:
         row = result.iloc[0]
-        reactants = row['general_reactants'] if pd.notna(row['general_reactants']) else ', '.join(row['reactants'])
-        products = row['general_products'] if pd.notna(row['general_products']) else ', '.join(row['products'])
-        reagents = row['general_reagents'] if pd.notna(row['general_reagents']) else ', '.join(row['reagents'])
+        reactants = row['general_reactants'] if pd.notna(row['general_reactants']) else 'N/A'
+        products = row['general_products'] if pd.notna(row['general_products']) else 'N/A'
+        reagents = row['general_reagents'] if pd.notna(row['general_reagents']) else 'N/A'
         return f"**{row['corrected_name']}**\n\n**Reactants:** {reactants}\n\n**Reagents:** {reagents}\n\n**Products:** {products}\n\n**Description:** {row['description'][:500]}..."
     # Fuzzy match
     matches = process.extract(query, reaction_names, limit=1)
@@ -141,9 +143,9 @@ def search_by_reaction_name(query):
         best_match = matches[0][0]
         result = df[df['corrected_name'] == best_match]
         row = result.iloc[0]
-        reactants = row['general_reactants'] if pd.notna(row['general_reactants']) else ', '.join(row['reactants'])
-        products = row['general_products'] if pd.notna(row['general_products']) else ', '.join(row['products'])
-        reagents = row['general_reagents'] if pd.notna(row['general_reagents']) else ', '.join(row['reagents'])
+        reactants = row['general_reactants'] if pd.notna(row['general_reactants']) else 'N/A'
+        products = row['general_products'] if pd.notna(row['general_products']) else 'N/A'
+        reagents = row['general_reagents'] if pd.notna(row['general_reagents']) else 'N/A'
         return f"**{row['corrected_name']}** (closest match)\n\n**Reactants:** {reactants}\n\n**Reagents:** {reagents}\n\n**Products:** {products}\n\n**Description:** {row['description'][:500]}..."
     return "No matching reaction found."
 
@@ -154,8 +156,8 @@ def search_by_reactant(reactant):
     if not matches.empty:
         results = []
         for _, row in matches.head(5).iterrows():
-            reactants = row['general_reactants'] if pd.notna(row['general_reactants']) else ', '.join(row['reactants'])
-            products = row['general_products'] if pd.notna(row['general_products']) else ', '.join(row['products'])
+            reactants = row['general_reactants'] if pd.notna(row['general_reactants']) else 'N/A'
+            products = row['general_products'] if pd.notna(row['general_products']) else 'N/A'
             results.append(f"**{row['corrected_name']}**: {reactants} → {products}")
         return "\n\n".join(results)
     # Fuzzy match for autocorrection
@@ -166,8 +168,8 @@ def search_by_reactant(reactant):
         if not matches.empty:
             results = [f"Did you mean '{closest}'?\n"]
             for _, row in matches.head(5).iterrows():
-                reactants = row['general_reactants'] if pd.notna(row['general_reactants']) else ', '.join(row['reactants'])
-                products = row['general_products'] if pd.notna(row['general_products']) else ', '.join(row['products'])
+                reactants = row['general_reactants'] if pd.notna(row['general_reactants']) else 'N/A'
+                products = row['general_products'] if pd.notna(row['general_products']) else 'N/A'
                 results.append(f"**{row['corrected_name']}**: {reactants} → {products}")
             return "\n\n".join(results)
     return "No reactions found with that reactant."
@@ -179,8 +181,8 @@ def search_by_product(product):
     if not matches.empty:
         results = []
         for _, row in matches.head(5).iterrows():
-            reactants = row['general_reactants'] if pd.notna(row['general_reactants']) else ', '.join(row['reactants'])
-            products = row['general_products'] if pd.notna(row['general_products']) else ', '.join(row['products'])
+            reactants = row['general_reactants'] if pd.notna(row['general_reactants']) else 'N/A'
+            products = row['general_products'] if pd.notna(row['general_products']) else 'N/A'
             results.append(f"**{row['corrected_name']}**: {reactants} → {products}")
         return "\n\n".join(results)
     # Fuzzy match for autocorrection
@@ -191,8 +193,8 @@ def search_by_product(product):
         if not matches.empty:
             results = [f"Did you mean '{closest}'?\n"]
             for _, row in matches.head(5).iterrows():
-                reactants = row['general_reactants'] if pd.notna(row['general_reactants']) else ', '.join(row['reactants'])
-                products = row['general_products'] if pd.notna(row['general_products']) else ', '.join(row['products'])
+                reactants = row['general_reactants'] if pd.notna(row['general_reactants']) else 'N/A'
+                products = row['general_products'] if pd.notna(row['general_products']) else 'N/A'
                 results.append(f"**{row['corrected_name']}**: {reactants} → {products}")
             return "\n\n".join(results)
     return "No reactions found with that product."