From 97c4d82eed54b7a89ad9445fe7716c74afef34d0 Mon Sep 17 00:00:00 2001 From: Mark Goldman Date: Tue, 20 Mar 2018 21:33:04 -0400 Subject: [PATCH] Corrected method name The previous commit used generate_resonance_isomers. The current name is generate_resonance_structures, which this commit changes it to. --- thermo_val/model.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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)