diff --git a/rmgpy/data/solvation.py b/rmgpy/data/solvation.py index 8dcdaab8de..ea92a3c026 100644 --- a/rmgpy/data/solvation.py +++ b/rmgpy/data/solvation.py @@ -643,6 +643,8 @@ def estimateSoluteViaGroupAdditivity(self, molecule): saturatedStruct.updateConnectivityValues() saturatedStruct.sortVertices() saturatedStruct.updateAtomTypes() + saturatedStruct.updateLonePairs() + saturatedStruct.multiplicity = saturatedStruct.getRadicalCount() + 1 # Get solute descriptor estimates for saturated form of structure soluteData = self.estimateSoluteViaGroupAdditivity(saturatedStruct) diff --git a/rmgpy/data/thermo.py b/rmgpy/data/thermo.py index 30eab72911..7dd3e62795 100644 --- a/rmgpy/data/thermo.py +++ b/rmgpy/data/thermo.py @@ -819,6 +819,8 @@ def estimateRadicalThermoViaHBI(self, molecule, stableThermoEstimator ): saturatedStruct.updateConnectivityValues() saturatedStruct.sortVertices() saturatedStruct.updateAtomTypes() + saturatedStruct.updateLonePairs() + saturatedStruct.multiplicity = saturatedStruct.getRadicalCount() + 1 # Get thermo estimate for saturated form of structure thermoData = stableThermoEstimator(saturatedStruct) diff --git a/rmgpy/rmg/model.py b/rmgpy/rmg/model.py index 60ec90ec58..5edadde53d 100644 --- a/rmgpy/rmg/model.py +++ b/rmgpy/rmg/model.py @@ -129,7 +129,6 @@ def generateThermoData(self, database, thermoClass=NASA, quantumMechanics=None): thermo = [] for molecule in self.molecule: molecule.clearLabeledAtoms() - molecule.updateAtomTypes() tdata = database.thermo.estimateRadicalThermoViaHBI(molecule, quantumMechanics.getThermoData) if tdata is not None: thermo.append(tdata)