On Mar 16, 2011, at 5:45 AM, Pascal Muller wrote: > The formula given by babel 2.3.90 (yesterday build) for a charged molecule, eg ... > C16H18N3O2+
Yes, that's the idea. I think there's also some idea that it could be more like [C16H18N3O2]+, etc. This means that species like NO3- will give a more realistic formula. -Geoff ------------------------------------------------------------------------------ Colocation vs. Managed Hosting A question and answer guide to determining the best fit for your organization - today and in the future. http://p.sf.net/sfu/internap-sfd2d _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
