Moin moin I am coding an c++-application using OpenBabel for the chemistry.
I am using chem-file.sf.net as the database. I would like to check if a given file is for example an alcohol or a ketone. So far I think that I could use obgrep for this: obgrep 'OH' foo.smi for alcohols, but I'd like to use the c++-API and furthermore I have either mol- or cml-file, but not .smi files. Is this possible using cml or mol-file? Thanks, Carsten PS: Only the 2.2.x-API is available, the 2.3.0 has not been generated to far (it seems): http://openbabel.org/api/2.2.0/index.shtml ------------------------------------------------------------------------------ Lotusphere 2011 Register now for Lotusphere 2011 and learn how to connect the dots, take your collaborative environment to the next level, and enter the era of Social Business. http://p.sf.net/sfu/lotusphere-d2d _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
