How can I map reaction using changing style in command line

User 895d6088ef

25-01-2016 03:33:07

I found the command line to mapreaction


./standardize in.smiles -c 'mapreaction'


./standardize -ha


  mapreaction                    add atom maps to reaction


                                 (default: complete, keepmapping)


    :complete                    map all atoms


    :matching                    map matching atoms of a reaction


    :changing                    map changing atoms of a reaction


    :keepmapping                 keep existing mapping


 


    :markbonds                   mark changing bonds


 


How can I add "changing" parameter to command line?

ChemAxon e08c317633

25-01-2016 10:30:35

Here is an example:


> standardize -c "mapreaction:MappingStyle='CHANGING'" "CCCCN>>CCCCO"
CCC[CH2:4][NH2:5]>>CCC[CH2:4][OH:6]

You can always use the Standardizer Editor application to create a configuration and then export it to XML file or action string.