Get reaction file from a molecule

Hi,

I need to create a reaction file with partial reaction with only the reaction arrow and one produc ( the reactant needs to be missing). Please let me know how I can generate the reaction file programmatically?

I see Reaction class is all deprecated. And I am not sure where to start a reaction-like class and get reaction rxn file programmatically.

Ben  

 

 

Hello:

Can anybody help, please?

Ben

The Reaction class was used for virtual synthesis. The RxnMolecule class is what you need.

Hi,

// create a new reaction molecule
RxnMolecule rxn = new RxnMolecule();
// read a product molecule from string
Molecule product = MolImporter.importMol("CCC");
// add the product to the reaction
rxn.addComponent(product, RxnMolecule.PRODUCTS);

// optionally write the result to mrv format
    System.out.println(rxn.toFormat("mrv"));

Sorry for the late reply.