Technical Support Forum Index
Technical Support Forum
Access ChemAxon scientists and developers here. For registration and login issues contact website support.

Support Ticket System is replacing forum

This forum was converted into a searchable archive. You cannot add posts here any more. For support please use our new Ticket System.

Create your first ticket
How can I map reaction using changing style in command line
To watch this topic for replies  Register (enables digests) or give email address:
This topic is locked: you cannot edit posts or make replies.
Display posts from previous:   
    View previous topic :: View next topic    
Author Message
Weizhong

Joined: 24 Jan 2016
Posts: 1

View user's profile

Back to top
Link to postPosted: Mon Jan 25, 2016 4:33 amPost subject: How can I map reaction using changing style in command line Reply with quote

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?

Zsolt
ChemAxon personnel
Joined: 11 Jan 2006
Posts: 1163

View user's profile

Back to top
Link to postPosted: Mon Jan 25, 2016 11:30 amPost subject: Reply with quote

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.




 Filename: standardizer editor.PNG    Filesize: 57.66 KB    Viewed: 14194 Time(s)
 Description:  Standardizer configuration editor application
standardizer editor.PNG
This topic is locked: you cannot edit posts or make replies.
Page 1 of 1


To watch this topic for replies   Register (enables digests) or give email address  
Jump to:  
You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot vote in polls in this forum
You cannot attach files in this forum
You can download files in this forum