Reaction perception

Hi gang,





Was wondering which appropriate chemaxon package contains the functionality for 'perceiving' the reaction center given a smirks/smiles string with atom mapping?





Thanks!

Hi,





You can use the Reaction.getChangingAtoms(boolean, int) and Reaction.getChangingBondData(boolean) methods for this. For more see the API documentation of the chemaxon.reaction.Reaction package.





Regards,


Zsolt