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Corrected method name
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The previous commit used generate_resonance_isomers.
The current name is generate_resonance_structures, which
this commit changes it to.
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goldmanm authored Mar 21, 2018
1 parent 03acc42 commit 97c4d82
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion thermo_val/model.py
Original file line number Diff line number Diff line change
Expand Up @@ -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)

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