Reaction File - Reaction Equation

    Reactor processes reagent(s) according to a given reaction equation. Reactor will search the reaction equation specified substructure in reactant molecules, and combine them according to the specified product structure. Reaction equation can be specified:

    • in a reaction file (RXN, RDF, and MRV); or,

    • as SMIRKS/SMARTS strings.

    If the reaction is given in RDF or MRV format, it is possible to set reaction rules, reactant standardization, and some additional properties in RDF/MRV tags.

    It is also possible to specify the reaction along with reaction rules in the reaction string in which case the above reaction is written in the following form: Reaction string


    The reaction string is a reaction SMARTS, optionally followed by reaction rules separated by "..", with the following prefixes:

    • "r:" - reactivity rule (including exlude rule AND-ed in negated form)

    • "s:" - selectivity rule(s)

    • "t:" - selectivity tolerance(s)