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
