Is it possible to label or tag atoms?

Consider the reaction R1+R2 -> P1 + P2. I want to label/tag/mark a fragment of R2 that was incorporated into P1.





I know that I can use substructure search of this fragment to find it in P1, but is there a way of avoiding substructure search by tagging these atoms in P1?





Thank you.





Lidio Meireles

You can map the output reaction. The atom maps will show the origin of all atoms. E.g. on the attached image atom maps 2,10,11 in product1 show these atoms came from reactant2. I used "complete" mapping style in the example.





Command line example:

Code:

react -r reaction.rxn -t reaction --map-result complete reactants1.sdf reactants2.sdf

See also: http://www.chemaxon.com/jchem/doc/user/Reactor.html#options





Zsolt