Re: [Cdk-user] cutting a functional group from a molecule

[Rajarshi G. <rg...@in...>]

On Jul 24, 2007, at 8:36 AM, RzmmDX wrote:

>
> ok, i tried the UniversalIsomorphismTester and used the
> getSubgraphAtomsMaps() method, however it seems to contain null  
> rMaps while
> getSubgraphMaps() returns the bond no. correctly, so m i using it  
> wrongly?

Take a look at getFragmentWithClosure() in http://cicc- 
grid.svn.sourceforge.net/viewvc/cicc-grid/cicc-grid/cdkws/trunk/src/ 
net/sf/ciccgrid/cdkws/Utility.java?view=markup

The code basically does what you need (except that it only allows one  
ocurrance of the fragment in question) with a little extra for the  
purposes of combinatorial library generation

-------------------------------------------------------------------
Rajarshi Guha  <rg...@in...>
GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04  06F7 1BB9 E634 9B87 56EE
-------------------------------------------------------------------
The only perfect science is hindsight.