Combinatorial or sequential mode

Reactants are processed according to the --mode (-m) command line parameter in either combinatorial or sequential mode (default setting is: seq). In combinatorial mode all possible groupings are processed, while in sequential mode reactant molecules with the same order index are grouped, and repeating the last molecules if input files contain different number of molecules.

Example (Click here to expand...) 

  1. react -r da.mrv file1.mrv file2.mrv -m seq
    C1CCC=CC1
    CC1CCC(C)=C(C)C1
    CC1CC(C)=C(C)CC1C
  2. react -r da.mrv file1.mrv file2.mrv -m comb
    C1CCC=CC1
    CC1CCC=CC1
    CC1CC=CCC1C
    CC1=C(C)CCCC1
    CC1CCC(C)=C(C)C1
    CC1CC(C)=C(C)CC1C

    Note: Results are written to the console.