superstructure search H matching

User 7c177bab3b

27-09-2012 19:57:02

Hi


Is there a way to configure superstructure search so that cyclohexane as query would not match ethane?


I've tried various options in jcsearch e.g.


jcsearch -q "[CH2]1[CH2][CH2][CH2][CH2][CH2]1" -s "CC" -t:u implicitHMatching:Y


but can't stop the match.


Ultimately I'd be programming this through the API.


I could do this the other way around as a substructure search


jcsearch -q "[CH3][CH3]" -s "C1CCCCC1"


doesn't match


but it is more natural/efficient in the code to use the superstructure search.


Thanks

ChemAxon d9cc14700b

28-09-2012 07:34:29

Hi,


You have to restrict the target (which will be the query in superstructure search) with specifying explicit Hydrogens on it, in this form "[H]C([H])([H])C([H])([H])[H]".
So, using your example:


jcsearch -q "C1CCCCC1" "[H]C([H])([H])C([H])([H])[H]" -t:u


Best Regards,
Gabor