How to select a reaction site

Is it possible with JCHEM Synthesizer to specify a reaction point when there are multiple reactions site in reactants ?





Accord for Excel let you choose one when he finds many possibilities, what about JHEM Synthesizer ?





How should I complete the reactivity rule section in the configuration file ?





Thank you





Pierre-Olivier

The core reaction engine of Synthesizer is the Reactor software. Reactions can be fine tuned by their embedded rules. Thus, reactions can "recognize" reactive functional groups, and in case multiple reactions sites, they can select those leading to the main products. If you have a good reaction set in hand, there is no need for manual preparation before each library enumeration. Your reactions are "reusable", and the whole process can run automatically.





I recommend you reading our latest publication on this topic at http://www.chemaxon.com/conf/Making_real_molecules_in_virtual_space.pdf, it contains explanation and examples for the reaction rules. Please pay special attention to the selectivity and tolerance rules. You can also see some example reactions on our live JSP example page at http://www.jchem.com/examples/reactor/jsp/index.jsp.





If you need help writing your first selectivity rules, I would be glad to assist.

OK





Thank you