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!