User a9d76a1173
29-03-2012 17:56:33
Hi,
I was trying to fragment the attached molecule with following rule.
<Action ID="amine_r1" Structure="[H][N+:1][C:2]C[#6]>>[H][N:1].[C+:2]C[#6]"/>
The positive charge ends up on N instead of C??
Any ideas?
User a9d76a1173
29-03-2012 17:56:33
Hi,
I was trying to fragment the attached molecule with following rule.
<Action ID="amine_r1" Structure="[H][N+:1][C:2]C[#6]>>[H][N:1].[C+:2]C[#6]"/>
The positive charge ends up on N instead of C??
Any ideas?
User a9d76a1173
29-03-2012 18:51:41
It seems I can't use fragmenter for this purpose..Reactor seems to work..
ChemAxon e08c317633
30-03-2012 08:25:17
Yes, you should use Reactor. Fragmenter cuts bonds, but it does not handle charge rearrangement.
Zsolt