Fix interactive explorer error handling

app.py

@@ -871,130 +871,146 @@ def analyze_scaffolds(smiles_list: str) -> str:
 
 def interactive_molecule_explorer(input_text: str, input_type: str):
     """Interactive molecule explorer - input name or SMILES, get structure and properties"""
-    from rdkit.Chem import Lipinski, Crippen, Descriptors
-    import pandas as pd
-    
-    # Parse input
-    if input_type == "Name":
-        try:
-            smiles = cirpy.resolve(input_text, 'smiles')
-            if smiles is None:
-                return None, None, "Could not resolve chemical name. Please try a different name or use SMILES.", None
-            name = input_text
-        except:
-            return None, None, "Error resolving chemical name. Please try SMILES input.", None
-    else:  # SMILES
-        smiles = input_text
-        # Try to get name
-        try:
-            name = cirpy.resolve(smiles, 'name')
-            if name is None:
-                name = smiles
-        except:
-            name = smiles
-    
-    # Create molecule
     try:
+        from rdkit.Chem import Lipinski, Crippen, Descriptors
+        
+        if not input_text or not input_text.strip():
+            return None, None, "Please enter a molecule name or SMILES", None
+        
+        # Parse input
+        if input_type == "Name":
+            try:
+                smiles = cirpy.resolve(input_text.strip(), 'smiles')
+                if smiles is None:
+                    return None, None, f"❌ Could not resolve '{input_text}'. Try a different name or use SMILES.", None
+                name = input_text.strip()
+            except Exception as e:
+                return None, None, f"❌ Error resolving chemical name: {str(e)}", None
+        else:  # SMILES
+            smiles = input_text.strip()
+            # Try to get name
+            try:
+                name = cirpy.resolve(smiles, 'name')
+                if name is None:
+                    name = smiles
+            except:
+                name = smiles
+        
+        # Create molecule
         mol = Chem.MolFromSmiles(smiles)
         if mol is None:
-            return None, None, "Invalid SMILES string", None
-    except:
-        return None, None, "Error parsing molecule", None
-    
-    # Generate 2D structure image
-    mol_2d = Draw.MolToImage(mol, size=(400, 400))
-    
-    # Calculate comprehensive properties
-    properties = {
-        "Molecular Formula": Chem.rdMolDescriptors.CalcMolFormula(mol),
-        "Molecular Weight": f"{Descriptors.MolWt(mol):.2f} g/mol",
-        "LogP (Lipophilicity)": f"{Descriptors.MolLogP(mol):.2f}",
-        "TPSA (Polar Surface Area)": f"{Descriptors.TPSA(mol):.2f} Ų",
-        "H-Bond Donors": Lipinski.NumHDonors(mol),
-        "H-Bond Acceptors": Lipinski.NumHAcceptors(mol),
-        "Rotatable Bonds": Lipinski.NumRotatableBonds(mol),
-        "Aromatic Rings": Lipinski.NumAromaticRings(mol),
-        "Fraction Csp3": f"{Lipinski.FractionCsp3(mol):.2f}",
-        "Molar Refractivity": f"{Crippen.MolMR(mol):.2f}",
-        "Heavy Atoms": Lipinski.HeavyAtomCount(mol),
-    }
-    
-    # Create properties visualization
-    fig = go.Figure()
-    
-    # Create a radar chart for key properties
-    categories = ['MW/100', 'LogP+5', 'TPSA/20', 'HBD*10', 'HBA*5', 'RotBonds*5']
-    values = [
-        Descriptors.MolWt(mol) / 100,
-        Descriptors.MolLogP(mol) + 5,
-        Descriptors.TPSA(mol) / 20,
-        Lipinski.NumHDonors(mol) * 10,
-        Lipinski.NumHAcceptors(mol) * 5,
-        Lipinski.NumRotatableBonds(mol) * 5
-    ]
-    
-    fig.add_trace(go.Scatterpolar(
-        r=values,
-        theta=categories,
-        fill='toself',
-        name='Properties',
-        line_color='rgb(30, 144, 255)'
-    ))
-    
-    fig.update_layout(
-        polar=dict(
-            radialaxis=dict(
-                visible=True,
-                range=[0, 15]
-            )
-        ),
-        showlegend=False,
-        title=f"Property Profile: {name}",
-        height=400
-    )
-    
-    # Create properties text
-    props_text = f"**Molecule:** {name}\n**SMILES:** {smiles}\n\n"
-    props_text += "**Properties:**\n"
-    for key, value in properties.items():
-        props_text += f"- {key}: {value}\n"
-    
-    # Check Lipinski's Rule of 5
-    lipinski_violations = 0
-    lipinski_text = "\n**Lipinski's Rule of 5:**\n"
-    
-    if Descriptors.MolWt(mol) > 500:
-        lipinski_violations += 1
-        lipinski_text += "❌ MW > 500\n"
-    else:
-        lipinski_text += "✅ MW ≤ 500\n"
-    
-    if Descriptors.MolLogP(mol) > 5:
-        lipinski_violations += 1
-        lipinski_text += "❌ LogP > 5\n"
-    else:
-        lipinski_text += "✅ LogP ≤ 5\n"
-    
-    if Lipinski.NumHDonors(mol) > 5:
-        lipinski_violations += 1
-        lipinski_text += "❌ HBD > 5\n"
-    else:
-        lipinski_text += "✅ HBD ≤ 5\n"
-    
-    if Lipinski.NumHAcceptors(mol) > 10:
-        lipinski_violations += 1
-        lipinski_text += "❌ HBA > 10\n"
-    else:
-        lipinski_text += "✅ HBA ≤ 10\n"
-    
-    if lipinski_violations <= 1:
-        lipinski_text += f"\n✅ **Drug-like** (Violations: {lipinski_violations})"
-    else:
-        lipinski_text += f"\n⚠️ **Not drug-like** (Violations: {lipinski_violations})"
-    
-    props_text += lipinski_text
-    
-    return mol_2d, fig, props_text, smiles
+            return None, None, f"❌ Invalid SMILES: {smiles}", None
+        
+        # Generate 2D structure image
+        try:
+            mol_2d = Draw.MolToImage(mol, size=(400, 400))
+        except Exception as e:
+            return None, None, f"❌ Error generating 2D image: {str(e)}", None
+        
+        # Calculate comprehensive properties
+        properties = {
+            "Molecular Formula": Chem.rdMolDescriptors.CalcMolFormula(mol),
+            "Molecular Weight": f"{Descriptors.MolWt(mol):.2f} g/mol",
+            "LogP (Lipophilicity)": f"{Descriptors.MolLogP(mol):.2f}",
+            "TPSA (Polar Surface Area)": f"{Descriptors.TPSA(mol):.2f} Ų",
+            "H-Bond Donors": Lipinski.NumHDonors(mol),
+            "H-Bond Acceptors": Lipinski.NumHAcceptors(mol),
+            "Rotatable Bonds": Lipinski.NumRotatableBonds(mol),
+            "Aromatic Rings": Lipinski.NumAromaticRings(mol),
+            "Fraction Csp3": f"{Lipinski.FractionCsp3(mol):.2f}",
+            "Molar Refractivity": f"{Crippen.MolMR(mol):.2f}",
+            "Heavy Atoms": Lipinski.HeavyAtomCount(mol),
+        }
+        
+        # Create properties visualization
+        fig = go.Figure()
+        
+        # Create a radar chart for key properties
+        categories = ['MW/100', 'LogP+5', 'TPSA/20', 'HBD*10', 'HBA*5', 'RotBonds*5']
+        values = [
+            min(Descriptors.MolWt(mol) / 100, 15),
+            min(max(Descriptors.MolLogP(mol) + 5, 0), 15),
+            min(Descriptors.TPSA(mol) / 20, 15),
+            min(Lipinski.NumHDonors(mol) * 2, 15),
+            min(Lipinski.NumHAcceptors(mol) * 1.5, 15),
+            min(Lipinski.NumRotatableBonds(mol) * 2, 15)
+        ]
+        
+        fig.add_trace(go.Scatterpolar(
+            r=values,
+            theta=categories,
+            fill='toself',
+            name='Properties',
+            line_color='rgb(30, 144, 255)',
+            fillcolor='rgba(30, 144, 255, 0.3)'
+        ))
+        
+        fig.update_layout(
+            polar=dict(
+                radialaxis=dict(
+                    visible=True,
+                    range=[0, 15]
+                )
+            ),
+            showlegend=False,
+            title=f"Property Profile: {name[:50]}",
+            height=400,
+            margin=dict(l=80, r=80, t=100, b=80)
+        )
+        
+        # Create properties text
+        props_text = f"## **{name}**\n\n"
+        props_text += f"**SMILES:** `{smiles}`\n\n"
+        props_text += "### **Molecular Properties:**\n\n"
+        for key, value in properties.items():
+            props_text += f"- **{key}:** {value}\n"
+        
+        # Check Lipinski's Rule of 5
+        lipinski_violations = 0
+        lipinski_text = "\n### **Lipinski's Rule of 5 (Drug-Likeness):**\n\n"
+        
+        mw = Descriptors.MolWt(mol)
+        logp = Descriptors.MolLogP(mol)
+        hbd = Lipinski.NumHDonors(mol)
+        hba = Lipinski.NumHAcceptors(mol)
+        
+        if mw > 500:
+            lipinski_violations += 1
+            lipinski_text += "❌ Molecular Weight > 500 Da\n"
+        else:
+            lipinski_text += "✅ Molecular Weight ≤ 500 Da\n"
+        
+        if logp > 5:
+            lipinski_violations += 1
+            lipinski_text += "❌ LogP > 5\n"
+        else:
+            lipinski_text += "✅ LogP ≤ 5\n"
+        
+        if hbd > 5:
+            lipinski_violations += 1
+            lipinski_text += "❌ H-Bond Donors > 5\n"
+        else:
+            lipinski_text += "✅ H-Bond Donors ≤ 5\n"
+        
+        if hba > 10:
+            lipinski_violations += 1
+            lipinski_text += "❌ H-Bond Acceptors > 10\n"
+        else:
+            lipinski_text += "✅ H-Bond Acceptors ≤ 10\n"
+        
+        if lipinski_violations <= 1:
+            lipinski_text += f"\n### ✅ **DRUG-LIKE** (Violations: {lipinski_violations}/4)"
+        else:
+            lipinski_text += f"\n### ⚠️ **NOT DRUG-LIKE** (Violations: {lipinski_violations}/4)"
+        
+        props_text += lipinski_text
+        
+        return mol_2d, fig, props_text, smiles
+        
+    except Exception as e:
+        import traceback
+        error_msg = f"❌ **Error:** {str(e)}\n\n```\n{traceback.format_exc()}\n```"
+        return None, None, error_msg, None
 
 
 def generate_3d_interactive(smiles: str):

force_rebuild.txt

@@ -1,2 +1,2 @@
 # Force rebuild
-2025-11-08 v17
+2025-11-08 v18