reaction center extraction

User 40771a50bc

01-06-2012 03:02:23

Hi, I'm  trying to obtain the reaction center from a RxnMolecule. I have no problem with the molecule creation but i really don`t know how to extract the reaction center in terms of atoms and bonds and further create a SMIRKS or reaction to implement in Reactor.


Hope someone could help me.


Miguel

ChemAxon e08c317633

08-06-2012 14:48:06

Hi,


Could you describe your workflow? Why do you need to obtain the reaction center? The reaction scheme - required by Reactor - can be created manually. Reactor product also contains a reaction library.


There's no public ChemAxon Java API that can extract the reaction center. We have the implementation, but it's not public.


Zsolt

User 40771a50bc

08-06-2012 20:04:18

Hi,


the thing is that I reacently download a Biochemical reaction database (BRENDA)  , and I'm realy intresting in study the reaction mechanism involved in these reaction. I would like to compare and group all the reactions in terms of reaction mechanism. I'd like to do a reclasification of biochemical reactions, based on specifics reaction mechanism. If you can provide me the implementation it would be perfect.


best 


Miguel

ChemAxon e08c317633

11-06-2012 14:38:17

I suggest you to perform reaction similarity search using different reaction fingerprint metrics. Please let us know if it  suits your needs.


Zsolt