canonical tautomer not working

Hi all,





I am trying to generate canonical tautomers for two lists of compounds then merge the list and get the unique compound list, and I am having trouble getting canonical tautomers for the following structure(s):





1.

Code:

cxcalc canonicaltautomer "OC1=CC=CC=C1C=NC1=CC=C(F)C2=C1NNC2=O"

in the output I get

Code:

id      structure 1       OC1=CC=CC=C1C=NC1=CC=C(F)C2=C1NNC2=O

2.

Code:

cxcalc canonicaltautomer "OC1=CC=CC=C1C=NC1=CC=C(F)C2=C(O)NN=C12"

in the output I get

Code:

id      structure 1       OC1=CC=CC=C1C=NC1=CC=C(F)C2=C(O)NN=C12

the tautomer canocalization should generate the same tautomer for the two different input tautomers? or I am missing something?





Oleg.

Hi,














Please try to switch off the protect aromacity option.














Jozsi

thank you, it working now I promise to read more documentation next time!














Oleg