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

[C:1]1C[O:2]1.[H:4][N,S:3][#6]>>[#6][N,S:3][C:1]C[#8:2]..s:hcount(ratom(1))..t:1.5

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)