Hi All, I'm trying to use the Murcko frameworks which are part of the org.openscience.cdk.tools.GenerateFragments.
getMurckoFrameworksAsSmileArray() gives me the expected frameworks. getLinkerFragmentsAsSmileArray() does NOT give me the expected linkers. Actually it provides some of the frameworks. It does not give all the frameworks provided by getMurckoFrameworksAsSmileArray() but it skips a few. Apparently it ignores the zero-atom linker fragments. Is this intended behavior? Is anybody planning to add the Murcko side chains as well? Thanks, Peter ------------------------------------------------------------------------- This SF.net email is sponsored by DB2 Express Download DB2 Express C - the FREE version of DB2 express and take control of your XML. No limits. Just data. Click to get it now. http://sourceforge.net/powerbar/db2/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
