On Aug 3, 2009, at 1:36 PM, David C.Lonie wrote: >> <cml xmlns="http://www.xml-cml.org/schema"; >> convention="cml:conformerList"> >> <molecule id="m1_1"...> contents... </molecule>
> FWIW, all that Avogadro uses for conformers (at the moment, subject to > change!) are sets of coordinates and an energy. Yes, the problem I see with Peter's format is that there's very little different from storing multiple molecules in CML. The only way you know this is a conformer is the convention. Isn't there a way you could have multiple coordinate sets inside <molecule></molecule> pairs? -Geoff ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ Blueobelisk-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
