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
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    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
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    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
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    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>
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    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
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