User a0e3eb3dd1
11-08-2014 10:21:41
I have sdf-file which contains compounds with incorrect and undesired representations of NO2 groups. I tried to convert them into desired representation where all N-O bonds are aromatics but with only partial success (see picture).
How to transform NO2 represented as N(-O)-O and N(-O-H)-O-H to NO2 with aromatic bonds? I attached xml-file used for standardization. I tried different patterns but with no success. Nevertheless in the report "Transform NO2 (N(OH)2)" is available.
Standardizer 6.0.1, Win7
Pavel.
UPD. I found a workaround. The first rule is transformed wrong NO2 groups to NO2 group with double bonds ("[H:5][#8:1]-[#7:2]-[#8:3][H:4]>>[O:3]=[N:2]=[O:1]"), then this representation is transformed to the desired representation with the next rule ("[O:1]=[N:2]=[O:3]>>[o:3]:[n:2]:[o:1]").
The problem was in "[H:5][#8:1]-[#7:2]-[#8:3][H:4]>>[o:3]:[n:2]:[o:1]". This transformation for some reason isn't occurred. Thus it can be replaced by two consecutive rules given abobe.