Add reaction SVG images to PDF alongside reaction details

app.py

@@ -10,7 +10,8 @@ import os
 from reportlab.pdfgen import canvas
 from reportlab.lib.pagesizes import letter
 from reportlab.lib.styles import getSampleStyleSheet
-from reportlab.platypus import SimpleDocTemplate, Paragraph, Spacer
+from reportlab.platypus import SimpleDocTemplate, Paragraph, Spacer, Image
+from svglib.svglib import svg2rlg
 
 # Load dataset
 ds = load_dataset("smitathkr1/organic_reactions_enhanced")
@@ -68,6 +69,28 @@ def generate_all_reactions_pdf():
         reaction_title = f"Reaction {idx+1}: {row['name']}"
         story.append(Paragraph(reaction_title, styles['Heading2']))
         
+        # Generate SVG for this reaction
+        try:
+            reactants_smiles = '.'.join([s for s in row['reactants_smiles'] if s is not None])
+            products_smiles = '.'.join([s for s in row['products_smiles'] if s is not None])
+            if reactants_smiles and products_smiles:
+                reaction_smiles = f"{reactants_smiles}>>{products_smiles}"
+                rxn = AllChem.ReactionFromSmarts(reaction_smiles)
+                if rxn:
+                    svg_content = Draw.ReactionToImage(rxn, useSVG=True)
+                    # Convert SVG to ReportLab drawing
+                    drawing = svg2rlg(io.StringIO(svg_content))
+                    if drawing:
+                        # Scale the drawing to fit
+                        drawing.width = 400
+                        drawing.height = 200
+                        drawing.scale(0.5, 0.5)
+                        story.append(drawing)
+                        story.append(Spacer(1, 12))
+        except Exception as e:
+            # If SVG generation fails, just continue
+            pass
+        
         # Handle potential None values in SMILES
         reactants_smiles = [s for s in row['reactants_smiles'] if s is not None]
         reagents_smiles = [s for s in row['reagents_smiles'] if s is not None]

requirements.txt

@@ -4,4 +4,5 @@ gradio
 fuzzywuzzy
 python-levenshtein
 rdkit
-reportlab
+reportlab
+svglib