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Currently the system.updateMolecules method doesn't work correctly when multiple molecules are passed in a list since the underlying Sire object (system._sire_object) is only udpated after the final molecule has been updated, not at each iteration. This breaks the logic since a copy of the system is used within the loop to avoid the original system being destroyed if Sire throws an exception on update.
The text was updated successfully, but these errors were encountered:
Currently the
system.updateMolecules
method doesn't work correctly when multiple molecules are passed in a list since the underlying Sire object (system._sire_object
) is only udpated after the final molecule has been updated, not at each iteration. This breaks the logic since a copy of the system is used within the loop to avoid the original system being destroyed if Sire throws an exception on update.The text was updated successfully, but these errors were encountered: