reaction center extraction

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

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

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

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

Zsolt