On 2013-11-27 20:06, Craig James wrote: > Likewise, OpenBabel can (optionally) write a name after the SMILES. But > that's just a feature of OpenBabel, not SMILES.
Is it possible to turn the option off, then? My problem with "val = Molecule.write( "smi" ).split()[0]" is that when something goes wrong and OB writes out a character that python thinks is whitespace in whatever locale and utf-dujour encoding happens to be active at the time -- it won't split() where I expect it to. Dima ------------------------------------------------------------------------------ Rapidly troubleshoot problems before they affect your business. Most IT organizations don't have a clear picture of how application performance affects their revenue. With AppDynamics, you get 100% visibility into your Java,.NET, & PHP application. Start your 15-day FREE TRIAL of AppDynamics Pro! http://pubads.g.doubleclick.net/gampad/clk?id=84349351&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
