Allow orbital tab to resolve names

app.py

@@ -86,9 +86,28 @@ def smiles_to_name(smiles: str) -> str:
     return f"No name available. Canonical SMILES: {canonical_smiles}"
 
 
-def smiles_to_molecular_orbitals(smiles: str) -> str:
+def smiles_to_molecular_orbitals(smiles_input: str, name_input: str) -> str:
     """Generate HOMO/LUMO isosurfaces using Psikit, when available."""
+    smiles = smiles_input.strip()
+    name = name_input.strip()
+
+    if not smiles and not name:
+        raise gr.Error("Enter a SMILES string or a chemical name to compute orbitals.")
+
+    if name:
+        try:
+            resolved = cirpy.resolve(name, "smiles")
+        except Exception as exc:
+            return f"<p>Could not resolve '{name}' to SMILES: {exc}</p>"
+        if not resolved:
+            return f"<p>No SMILES found for '{name}'. Try a different name or supply a SMILES directly.</p>"
+        smiles = resolved
+
+    if not smiles:
+        raise gr.Error("Unable to determine SMILES for orbital calculation.")
+
     mol = _mol_from_smiles(smiles)
+    canonical_smiles = Chem.MolToSmiles(mol)
     if mol.GetNumAtoms() > 30:
         raise gr.Error("Please provide a molecule with 30 atoms or fewer for orbital visualization.")
 
@@ -127,6 +146,11 @@ def smiles_to_molecular_orbitals(smiles: str) -> str:
             mol_block = Chem.MolToMolBlock(pk.mol)
 
             html_sections: list[str] = []
+            if name_input.strip():
+                html_sections.append(
+                    f"<p><strong>Resolved '{name_input.strip()}' to SMILES:</strong> {canonical_smiles}</p>"
+                )
+
             labels = ["HOMO", "LUMO"]
             for cube_file, label in zip(cube_candidates[:2], labels):
                 cube_data = cube_file.read_text()
@@ -151,6 +175,9 @@ def smiles_to_molecular_orbitals(smiles: str) -> str:
             if not html_sections:
                 return "<p>Could not prepare HOMO/LUMO visualizations.</p>"
 
+            if not html_sections:
+                return "<p>Could not prepare HOMO/LUMO visualizations.</p>"
+
             return "".join(html_sections)
         except Exception as exc:  # pragma: no cover - runtime heavy
             return f"<p>Unable to compute molecular orbitals: {exc}</p>"
@@ -230,10 +257,13 @@ smiles_to_name_interface = gr.Interface(
 
 orbital_interface = gr.Interface(
     fn=smiles_to_molecular_orbitals,
-    inputs=gr.Textbox(label="SMILES", placeholder="e.g., CC(=O)O"),
+    inputs=[
+        gr.Textbox(label="SMILES", placeholder="e.g., CC(=O)O"),
+        gr.Textbox(label="Chemical Name", placeholder="Optional, e.g., benzene"),
+    ],
     outputs=gr.HTML(label="Molecular Orbitals"),
     api_name="smiles_to_mo",
-    description="Generate HOMO/LUMO isosurfaces using Psikit (CPU-intensive).",
+    description="Generate HOMO/LUMO isosurfaces using Psikit (CPU-intensive). Provide SMILES or a name.",
 )
 
 name_interface = gr.Interface(