Reactor

Reaction synthesis on your desktop

Reactor is a high performance, integratable reaction enumeration engine. It works with generic reaction equations that can be defined and imported in various formats, including among others SMIRKS/SMARTS strings, RDF, RXN and MRV files or be drawn in MarvinSketch.

The Reactor package includes a large and constantly increasing library of organic chemical reactions that can be used directly, without any further configuration.

Define your chemical reactions

Using the generic reaction equations virtual synthetic compound libraries can be generated under full manual control. When doing so, users have the opportunity to draw and edit reactants directly and to select chemically meaningful products from the output of the enumeration process by using their chemical intuition on the fly. This approach is particularly advantageous for enumerating small, focused libraries.

Get synthesizable molecules by proper reaction rules

The reaction rules are defined in Chemical Terms, ChemAxon’s scripting language that is designed to add chemical intelligence to cheminformatics applications. Through Chemical Terms a large number of calculated properties can be included in the reaction rules to produce valid compound libraries. Besides calculating physicochemical properties on the fly, Chemical Terms language also supports importing of arbitrary fields from the input reactant files to be used for the evaluation of the reaction rules.

Stereochemically aware reactions

Reaction schemes can include stereochemical information. Reactor is capable of handling both tetrahedral and double bond stereochemistry flexibly; inversion and retention centers as well as cis-trans configuration changes can be determined within Reactor’s smart reaction schemes. Prochiral reaction schemes are also supported since version 5.5, allowing the user to manage syn/anti additions.

Library design

Reactor can be set up to carry out simple sequential enumeration, in which case reactants are virtually reacted with each other in the order as they are present in the input files. Reactor is also capable of combinatorial enumeration, generating combinatorial virtual synthetic libraries. Users also have the option to exclude unwanted products from the enumeration results manually, restricting the outcome of the reaction enumeration process to the desired main products only. Reactor supports the generation of product or reaction libraries in a large variety of different output formats.

Create rich molecular libraries

Reactor has the option to copy arbitrary property fields from the input reactant files to the results. These can include e.g. solubility or availability information of the reactants. Also, Reactor can generate synthesis codes for each reaction in the enumeration process containing selected information from the reaction scheme and the reactants.

A wizard-like user interface

The standalone version of Reactor has a clean and straightforward graphical user interface for configuring the reaction enumeration process. The GUI leads users step by step through the whole configuration process of the virtual chemical reaction.

Accessibility on various platforms

Reactor is available as a standalone application and has also been integrated into Instant JChem and JChem for Excel. It is also available in the workflow management tools KNIME and Pipeline Pilot. In its standalone version it can be used through the GUI, as a command line application and also through a full featured Java API. Reactor offers full platform independence, it is equally available for Microsoft Windows®, Mac OS and Linux platforms.

Create and test your reactions

Reactor has an integrated reaction sketcher and editor tool. Users can create their own reaction schemes and add corresponding reaction rules to them using the Chemical Terms language. The prepared reaction schemes can be tested and the reaction rules can be validated using the integrated reaction testing tool of Reactor.