Hi, I've also a very performant C++ software for doing this. The code could also be reused for Open Babel (it's Free Software).
Jerome On Thu, 26 Nov 2009 15:25:41 +0100, Pascal Muller <pascal.jm.mul...@gmail.com> wrote: > Hello, > >>> Does anyone know if it's possible to make the value of a label >>> (property) in >>> an SD file the title for that molecule in the SD file? > > Yes, I have a perl script which do that. Just email me if you still need > it. > >>> I'm using the Windows GUI version of OpenBabel and I tried entering >>> <Compound ID> >>> in the form next to both "Appends properties or descriptors in list to >>> title:" and "Append to >>> title:" > >> Try "Compound ID" not "<Compound ID>. > > I think the option exists for command line too? Which is it? > > Thanks, > Regards, > Pascal > > ------------------------------------------------------------------------------ > Let Crystal Reports handle the reporting - Free Crystal Reports 2008 > 30-Day > trial. Simplify your report design, integration and deployment - and focus > on > what you do best, core application coding. Discover what's new with > Crystal Reports now. http://p.sf.net/sfu/bobj-july > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
