defining atom type info for aromatic bonds

ChemAxon 60ee1f1328

12-02-2007 17:36:08

We would like to know how to approach the following standardization.


We have tried many things but basically want to complete the following:





For the two non-aromatic forms we would like to be able to convert both to the aromatic form - is this two seperate transformations or could we do it in one specifying atom information like a,u and the like?





Cheers,


Daniel.

ChemAxon 60ee1f1328

12-02-2007 17:40:18

We thought this test.smarts transformation might do it but apparently not.


Please point out the latest obvious mistake!

ChemAxon 60ee1f1328

13-02-2007 08:22:36

also the -g or --ignore-error option does not appear to work for a regeneration - - option not recognised - please comment.

ChemAxon d76e6e95eb

13-02-2007 14:38:24

The single bond or the double bond in the reactant of your attached reaction SMARTS do not match the aromatic bond of your input molecules. Please note, that Standardizer recognizes automatically, that your input molecule contains aromatic bonds (see the attached image).





So please modify your reaction scheme and replace the alternating bonds with single-or-aromatic and double-or-aromatic query bonds correspondingly. It should work with all kinds of fused ring systems of this type. Please see the attached file.





If you need the resulting molecules in Kekule format, please add a Dearomatize action to the end of your standardization queue.