Tools for Reaction Library Enumeration

Reactor is a high-performance, integratable reaction enumeration engine [57]. 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. 

Reagent(s) are processed according to the given reaction schema if the reaction is in RDF or MRV format, reaction rules, reactant standardization, and some additional properties are also possible to set in RDF/MRV tags. 

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. 

Reactor can be set up to carry out simple sequential enumeration, combinatorial enumeration, generating combinatorial virtual synthetic libraries. Users also have the option to exclude imwanted 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. 

Reactor has an integrated reaction sketcher and editor tool. Users can create their own reaction schemes and add corresponding reaction rules to them using 

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