i been using the fragmenter class made by Rajarshi Guha. i parse this smiles string "C(CC(C(=O)O)N)CNC(=NO)N" it has 2 hydroxyl groups, how do i break the bond that bonds the hydroxyl group to the molecule? -- View this message in context: http://www.nabble.com/cutting-a-functional-group-from-a-molecule-tf4044824.html#a11489623 Sent from the cdk-user mailing list archive at Nabble.com.
------------------------------------------------------------------------- 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
