Hi Pascal, Yes I just need to use user-defined SMARTS rules rather than the predefined SMARTS rules to be able to start my algorithm. Can you advice me which functions to use in C++ for classifying all kings of functional groups by matching them with user-defined SMARTS rules?
Thanks, amprimiriam -- View this message in context: http://forums.openbabel.org/Identifying-functional-groups-in-a-molecule-using-OpenBabel-tp4658507p4658568.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
