"obabel -Hsmi" gives write option "n" for "No molecule name".
- Noel On 28 November 2013 18:38, Dimitri Maziuk <dmaz...@bmrb.wisc.edu> wrote: > 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 ------------------------------------------------------------------------------ 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
