please send examples of molecules that don't match the patterns On Fri, Oct 14, 2011 at 11:10 AM, lochana menikarachchi <locha...@yahoo.com> wrote: > Hi All, > > I was trying to use SMARTSQueryTool to match all aliphatic and aromatic N > with 4 connections. > > [$([NX4+]),$([nX4+])] > > The molecules were read from PubChem SDF files. The query gives me only > aliphatic, it also gives me things with 3 bonds say N connected to a =O and > 2 others ? > > Thanks. > > > ______________________________________ > Lochana C. Menikarachchi > Post Doctoral Research Fellow > Department of Pharmaceutical Sciences > School of Pharmacy > 69, North Eagleville Rd, Unit 3092 > University of Connecticut > Storrs, CT 06269-3092 > Lab: 860-486-1591 > Home: 860-450-1335 > ------------------------------------------------------------------------------ > All the data continuously generated in your IT infrastructure contains a > definitive record of customers, application performance, security > threats, fraudulent activity and more. Splunk takes this data and makes > sense of it. Business sense. IT sense. Common sense. > http://p.sf.net/sfu/splunk-d2d-oct > _______________________________________________ > Cdk-user mailing list > Cdk-user@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/cdk-user > >
-- Rajarshi Guha NIH Chemical Genomics Center ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity and more. Splunk takes this data and makes sense of it. Business sense. IT sense. Common sense. http://p.sf.net/sfu/splunk-d2d-oct _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
