Skip to content

Commit ba319ef

Browse files
committed
Update lone pairs and multiplicity for solvation corrections
Lone pairs and multiplicity taken from the radical, but the saturation of the radicals should change these properties. This should correct that issue.
1 parent 76d34b7 commit ba319ef

1 file changed

Lines changed: 2 additions & 0 deletions

File tree

rmgpy/data/solvation.py

Lines changed: 2 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -643,6 +643,8 @@ def estimateSoluteViaGroupAdditivity(self, molecule):
643643
saturatedStruct.updateConnectivityValues()
644644
saturatedStruct.sortVertices()
645645
saturatedStruct.updateAtomTypes()
646+
saturatedStruct.updateLonePairs()
647+
saturatedStruct.multiplicity = saturatedStruct.getRadicalCount() + 1
646648

647649
# Get solute descriptor estimates for saturated form of structure
648650
soluteData = self.estimateSoluteViaGroupAdditivity(saturatedStruct)

0 commit comments

Comments
 (0)