diff --git a/thermo_val/model.py b/thermo_val/model.py index 2b8bb221..1e9f2182 100644 --- a/thermo_val/model.py +++ b/thermo_val/model.py @@ -25,7 +25,7 @@ def predict_thermo(self, smiles): if self.kernel_type == 'GA': spec = Species().fromSMILES(smiles) - spec.generate_resonance_isomers() + spec.generate_resonance_structures() thermo = self.kernel.getThermoDataFromGroups(spec)