templates & charges

User 61a543d9a0

27-09-2009 17:14:56

Dear Support,


 


I tryed to use the attached file as an extra template with:


  msketch_param("xtmpls","chemaxon/marvin/templates/azid.csmol")


 


After inserting the included molecule in MarvinSketch, it displays the appropriate charges, but does not handle them correctly: when I try to save the molecule in smiles format the result should be:


  [N-]=[N+]=[N-]


, however the result is 'N=[N+]=N'.


When I manually set the charge of one of the problematic nitrogen atoms to 0 then back to -1 the result is 'N=[N+]=[N-]'.


 


I think this is a bug and should be corrected.


 


Thanks a lot!


 

ChemAxon 909aee4527

29-09-2009 13:28:32

Hi,


we are examining this case and return with an answer soon.


Sorry for the inconvenience the delay may cause.


Kind regards,
Judit

ChemAxon 909aee4527

02-10-2009 14:46:10

Hi,


the problem will be fixed in the next release, thank you for reporting.


Kind regards,
Judit