Reactor is the virtual reaction engine of Chemaxon's JChem technology. It supports "smart" reactions (generic reaction equations combined with reaction rules) generating chemically feasible products even in batch mode. The professional version of the tool includes support for multi-step virtual synthesis and filtering of chemically feasible molecules which are not of interest.
Key features:
- high performance
- platform independent (Java)
- easy to access (API, command line, cartridge, GUI)
- chemically intelligent
- chemoselectivity (reactive functional groups, activation/deactivation)
- regioselectivity (electronic and steric effects, main product detection)
- stereospecific reactions
- intramolecular reactions
- various atom mapping styles and automapper
- combinatorial reactions
- reverse reaction processing
- generates an entire synthesis tree at once
- wizard-like reaction processing user interface
- reaction editor with integrated rule editor and tester
- synthesis rules for each synthetic step (for on-the-fly filtering of intermediers)
- lots of integratable property predictions (available as options)
- advanced compound dispatching (complex synthesis graphs, trash)
- database, file and memory operation modes
- graphical user interface for browsing the synthesis database
- colored visualization of the original building blocks in the generated library
- compatible (MRV, MOL, SDF, SMILES, RXN, RDF, SMARTS, SMIRKS, INCHI...)
- synthetic reaction library (available as option)
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