Skip to content

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. 1
2
3
4
5
6
7
    react -r da.mrv file1.mrv file2.mrv -t product

C1CCC=CC1

CC1CCC(C)=C(C)C1

CC1CC(C)=C(C)CC1C

  2. 1
2
3
4
5
6
7
8
9
    ```
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. 1
2
3
4
5
6
7
    react -r da.mrv file1.mrv file2.mrv -f smiles

C1CCC=CC1

CC1CCC(C)=C(C)C1

CC1CC(C)=C(C)CC1C

  2.  1
 2
 3
 4
 5
 6
 7
 8
 9
10
11
12
13
14
15
    ```
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...)

1
 react -r da.mrv file1.mrv file2.mrv -f mrv -o daproducts.mrv