2010/9/24 Dmitry Osolodkin <divan...@rambler.ru>: > 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.
Make sure to run make install or use ./bin/babel, otherwise you are just using the older installed version. It works on your example files here. > 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
