Hi, I am trying to identify all the UNIFAC functional subgroups that exist in a molecule as part of my research on Aerosols. I have just installed the Openbabel Toolkit and I am planning to use Microsoft Visual Studio C++ as platform for the API and I am really excited about using the toolkit for my research.
My plan is to use a set of predefined SMARTS rules on the input molecules which are in SMILES format and identify the UNIFAC functional subgroups and the number of each specific subgroup of the molecule. I wish to get some insight to which functionalities of OpenBabel API can be used to achieve this task. If anybody has some previous experience of working in a similar situation, please help me out. Thank you, Ampritta -- View this message in context: http://forums.openbabel.org/Identifying-functional-groups-in-a-molecule-using-OpenBabel-tp4658507.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
