Hi Noel, you could try our OpenBabel-based SIEVE program (downloadable from our website www.silicos.com) that does what you need: filter on SMARTS and label molecules with numbers in case the are no titles.
- Hans On Sep 8, 2010, at 12:34 , Noel O'Boyle wrote: > Hi Chris, > > Is there anyway to interact with the molecule number (e.g. molecule > number 1, number 2, etc.) in an SDF file? I'm dealing with an SDF file > with no molecule titles, and I would like to see which molecules pass > a SMARTS filter. If I could even add the molecule number to the title, > then I could use the "txt" output format to see the title. > > - Noel > > ------------------------------------------------------------------------------ > This SF.net Dev2Dev email is sponsored by: > > Show off your parallel programming skills. > Enter the Intel(R) Threading Challenge 2010. > http://p.sf.net/sfu/intel-thread-sfd > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel ------------------------------------------------------------------------------ This SF.net Dev2Dev email is sponsored by: Show off your parallel programming skills. Enter the Intel(R) Threading Challenge 2010. http://p.sf.net/sfu/intel-thread-sfd _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
