Merge pull request #63 from ReactionMechanismGenerator/goldmanm-patch-3

Corrected method name
ReactionMechanismGenerator · Mar 21, 2018 · 9652c29 · 9652c29
2 parents 03acc42 + 97c4d82
commit 9652c29
Showing 1 changed file with 1 addition and 1 deletion.
diff --git 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)