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fixup in solvation test
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rmgpy/data/solvation.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -793,8 +793,8 @@ def transform_lone_pairs(self, molecule):
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atom.increment_radical()
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added_to_pairs[atom] += 1
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saturated_struct.update_charge() # we need to update charges before updating lone pairs
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saturated_struct.update()
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saturated_struct.update_lone_pairs()
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return saturated_struct, added_to_pairs
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