Change to neutralize behaviour for zwitterions

User 7c177bab3b

22-10-2012 11:16:08

Hi


Has there been a change of behaviour of the "neutralize" function in standardize?


In 5.9:


standardize -c "neutralize" -s 'C[N+](C)(C)CC([O-])=O'

C[N+](C)(C)CC(O)=O


Running the equivalent through the API in 5.11 maintains the zwitterionic form.


I guess this is the appropriate behaviour but I couldn't see any documentation on the change.


Thanks


Stephen

ChemAxon afdac7b783

25-10-2012 16:27:26


Hi Stephen,


Thank you for reporting the missing entry from changes; we will update it.


The change in the behavior of action "neutralize" has been released in version 5.11.2, and it is due to the performed debugging while fixing the following problem: https://www.chemaxon.com/forum/viewtopic.php?t=7413.


Best regards,



Viktoria