Output - React CLI

Results of react

The output of react can be a list of product molecules or reaction equations. The command line parameter --type (-t) determines whether the output will include product molecules only (product, by default) or the complete reaction (reaction).

Example (Click here to expand...) 

  1. react -r da.mrv file1.mrv file2.mrv -t product
    C1CCC=CC1
    CC1CCC(C)=C(C)C1
    CC1CC(C)=C(C)CC1C
  2. react -r da.mrv file1.mrv file2.mrv -t reaction
    C=CC=C.C=C>>C1CCC=CC1
    CC(=C)C(C)=C.CC=C>>CC1CCC(C)=C(C)C1
    CC(=C)C(C)=C.C\C=C/C>>CC1CC(C)=C(C)CC1C

File format of result

The file format of output is specified by the --format (-f) command line parameter (default format is "smiles"). See the available file formats.

Example (Click here to expand...) 

  1. react -r da.mrv file1.mrv file2.mrv -f smiles
    C1CCC=CC1
    CC1CCC(C)=C(C)C1
    CC1CC(C)=C(C)CC1C
  2. react -r da.mrv file1.mrv file2.mrv -f mrv
    <?xml version="1.0"?><cml version="ChemAxon file format v5.9.0, generated by v5.
    10.0">
    <MDocument><MChemicalStruct><molecule molID="m1"><atomArray atomID="a1 a2 a3 a4
    .
    .
    ...<MDocument>

Result as output file

The result of react can be written to an output file which is specified by the --output (-o) command-line parameter. Note that you need to specify the output file format by --format (-f) as well.

Example (Click here to expand...) 

 react -r da.mrv file1.mrv file2.mrv -f mrv -o daproducts.mrv