Hi Tim, On 09/24/2010 02:20 PM, Tim Vandermeersch wrote: > If you are willing to try the development version, you can > canonicalize the atom order for any format using: > > babel --canonical somefile.mol2 somefile_can.mol2
It doesn't work. Atom order remains the same as in input files. Using the latest development version or stable 2.2.3 -- no difference. Dmitry. -- Dmitry Osolodkin Researcher Group of Computational Molecular Design Department of Chemistry Moscow State University Moscow 119991 Russia e-mail: dmitr...@qsar.chem.msu.ru Phone: +7-495-9393557 Fax: +7-495-9390290 ------------------------------------------------------------------------------ Nokia and AT&T present the 2010 Calling All Innovators-North America contest Create new apps & games for the Nokia N8 for consumers in U.S. and Canada $10 million total in prizes - $4M cash, 500 devices, nearly $6M in marketing Develop with Nokia Qt SDK, Web Runtime, or Java and Publish to Ovi Store http://p.sf.net/sfu/nokia-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
