Reactor Developer's Guide

Version 5.9.4

Contents

• Introduction
• Architecture
• Examples
• Sample Application
• User's Guide

 

Introduction

Reactor is a virtual reaction processing tool which transforms starting compounds to products according to a given chemical reaction definition. The reaction scheme defines the way that the reactants are converted to products, and additional rules can encode the related knowledge to produce synthetically feasible molecules.

 

Architecture

The Reactor class provides various methods to set its parameters, the reaction and the reactants.

• setReaction(Molecule rxmol) or setReactionString(String str) sets the reaction,
• setReactants(Molecule[] reactants) sets the reactants,
• react() processes the reaction and returns the created products.

You can create a reaction molecule from the specified reactants and the created products by createReaction(Molecule[] products).

 

Example

API usage examples can be found in the Reactor class header.