problem with setting up the reaction

User 98a23c34cc

06-07-2013 15:57:16

I have been trying out the Reactor API. I was able to get answers to questions like this.(which was a given example in the site)


Reactor reactor = new Reactor();
 reactor.setReactionString("[*:5][N:3]([*,#1:4])[C:2]([*,#1])=[O:1]>>[*:5][N+:3][*,#1:4]");
 MolHandler molhandler1 = new MolHandler();
 molhandler1.setMolecule("CCCCN(CC(=O)N(CC(=O)N(CC1CCCCC1)CC(=O)NCC1=CC(Cl)=CC(Cl)=C1)CC1=CC=CC=C1)C(=O)CNCC1=CN=CC=C1");
 Molecule reactant = molhandler1.getMolecule();
  reactor.setReactant(reactant);
Molecule[] products = null;
   while ((products = reactor.react()) != null) {
for (int i = 0; i < products.length; i = i + 1) {
        System.out.println(products.toFormat("smiles"));
        System.out.println(1);
        }
    }


 


Im wondering how to  set the reaction string to Alpha halogenation of carboxylic acids?"


reactor.setReactionString [H:6][CH2:2][C:1](=[O:5])[O:3][H:4]>>[H:4][O:3][C:1](=[O:5])[CH2:2][Cl:7]. Is this correct for Alpha halogenation of carboxylic acids?Please help!

ChemAxon afdac7b783

08-07-2013 05:25:42

Yes, it seems to be correct, but do not forget to put quotation marks and parentheses around the reaction SMILES.
Also, you can use ChemAxon Extended SMARTS format, when describing the reaction.


reactor.setReactionString("[H:6][#6:2]-[#6:1](=[O:5])-[#8:3][H:4]>>[H:4][#8:3]-[#6:1](=[O:5])-[#6:2][Cl:7]");

Best regards,


Viktoria

User 98a23c34cc

08-07-2013 20:02:38

Thanks for the answer that solved my problem!!