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rdkit_api

Runtime error

Nanny7 commited on Nov 8, 2025

Commit

5ecdd8c

1 Parent(s): a2aa450

Fix case sensitivity: FractionCsp3 -> FractionCSP3

Files changed (2) hide show

app.py CHANGED Viewed

@@ -917,7 +917,7 @@ def interactive_molecule_explorer(input_text: str, input_type: str):
             "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),
         }

             "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),
         }

force_rebuild.txt CHANGED Viewed