Reaction file - React CLI

Reactor processes reactants according to a given reaction equation. The reaction equation is defined in a reaction file, which can be an item of a multiple reaction file as well, i.e., reaction library, or in a reaction string. The reaction to be applied is specified by the --reaction (-r) parameter. Do not forget to indicate the path and filename of the reaction file, and working with reaction libraries, definition of the relevant reaction is obligatory; else the first reaction of the reaction library will be used. The relevant reaction of a reaction file can be defined by its name, its ID, or its ID tag. The command line parameter --reaction-name (-N), --reaction-id (-i), --reaction-id-tag (-I) specifies the reaction name, ID, and RDF/MRV tag respectively that should be selected from the reaction library.

Example (Click here to expand...) 

  1. react -r "[C:1]=[C:2][C:3]=[C:4].[C:6]=[C:5]>>[C:3]1=,:[C:2][C:1][C:6][C:5][C:4]1" "1,3-butadiene" "ethene"
    C1CCC=CC1
  2. react -r chemaxon_reaction_library.mrv -N "Diels-Alder cycloaddition" "C=CC=C" "C=C"
    C1CCC=CC1
  3. react -r da.mrv file1.mrv file2.mrv 
    C1CCC=CC1
    CC1CCC(C)=C(C)C1
    CC1CC(C)=C(C)CC1C

    Note: Result will be written to the console.