It can do it: babel myfile.smi myfile.xyz --gen3d
However, it can have problems with rings, though. It relies on a ring structure library - and if it can't find the ring, it's not going to work very well. See also comments at http://blueobelisk.shapado.com/questions/3d-coordinates-best-options-cdk-rdkit-openbabel-anything-else - Noel On 10 August 2010 08:22, Dari <sch...@ltt.rwth-aachen.de> wrote: > > Hello ! > > I'm sorry if this question is stupid, but I don't have any knowledge about > chemistry. (I'm just a little softewaredeveloper.. well not yet, but I'm > working on it ;D ) > My colleagues wants me to find out which program is the best for translating > smile strings into xyz files. I googled and found openBabel. An other > colleague said openBabel fails in doing this translation... > > Has anyone experience in that? Is that right, or was it a fail made by him? > > An other thing is: Can I use openBabel from the Shell/Terminal - Line? To > put it into a script or something like that..? > > Well, thanks for answering! > Dari > > > > -- > View this message in context: > http://open-babel.957263.n4.nabble.com/smiles-into-xyz-tp2319397p2319397.html > Sent from the openbabel-discuss mailing list archive at Nabble.com. > > ------------------------------------------------------------------------------ > This SF.net email is sponsored by > > Make an app they can't live without > Enter the BlackBerry Developer Challenge > http://p.sf.net/sfu/RIM-dev2dev > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ This SF.net email is sponsored by Make an app they can't live without Enter the BlackBerry Developer Challenge http://p.sf.net/sfu/RIM-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
