Representation of reactions

Introduction

Chemical reactions take place between two or more molecules called reactants, and results other molecules called products. Sometimes other molecule may participate in the reaction, the agent. Similarly, the chemaxon.struc.RxnMolecule class that represents the chemical reactions, embeddes two or more molecules.

Implementation

Build an RxnMolecule

The RxnMolecule.addComponent(Molecule, int) method adds the reactant, agent and result Molecule object to the RxnMolecule. In the argumentum of the method Molecule is molecule object to be added, while the integer flag specifies the type of the component. The constants of the RxnMolecule class can be used:

• RxnMolecule.REACTANTS
• RxnMolecule.AGENTS
• RxnMolecule.PRODUCTS
• RxnMolecule.RGROUPED - to add R-groups to the reaction

Reaction arrows

To change the type of the reaction arrow, use the RxnMolecule.setReactionArrowType(int). You can use the predefined constatns:

• RxnMolecule.REGULAR_SINGLE
• RxnMolecule.TWO_HEADED_SINGLE
• RxnMolecule.REGULAR_DOUBLE
• RxnMolecule.TWO_HEADED_DOUBLE
• RxnMolecule.RESONANCE
• RxnMolecule.RETROSYNTHETIC
• RxnMolecule.EQUILIBRIUM

You may find an example program here.