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 <[EMAIL PROTECTED]> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- The only perfect science is hindsight. ------------------------------------------------------------------------- This SF.net email is sponsored by: Splunk Inc. Still grepping through log files to find problems? Stop. Now Search log events and configuration files using AJAX and a browser. Download your FREE copy of Splunk now >> http://get.splunk.com/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
