[Cdk-jchempaint] JChemPaint RGroup Query enabled

[Mark R. <ma...@eb...>]

Hi all

the current JCP nightly build has the new RGroup Query feature 
available, basically a way to specify (simple) Markush structures with 
their possible substituents. I have to still bugfix a few things but it 
basically works (let me know if you spot bugs)

The JCP applet/application now allows you to save/open Symyx' RGFiles 
(extended MOL file format); I have attached such an RGFile (rdemo.mol).
You can save it and then open it with JCP and have a look. There's a new 
Help menu (R-Group tutorial) explaining the basics of drawing these queries.

Using the R-Group menu, you can let the (newly patched) CDK generate an 
SDF file with possible configurations. OrChem is also able to use this 
feature, so you can do database RGroup Queries in the next release.

cheers,
Mark.


URL: http://www.ebi.ac.uk/steinbeck-srv/jchempaint-nightly/EditorApplet.html