On Aug 3, 2009, at 4:52 PM, Sam Adams wrote: >> Isn't there a way you could have multiple coordinate sets inside >> <molecule></molecule> pairs? > > You could store the various coordinates and energies as properties > of a > molecule... something along the lines of:
> <atomArray> ... </atomArray> > <bondArray> ... </bondArray> ... > <propertyList id="conf1" convention="bo:conformer"> > <property dictRef="bo:coordinates"> > <matrix rows="14" cols="3" type="xsd:double"> ... </matrix> > </property> Would the <atomArray></atomArray> sections contain the "default" x3 y3 z3 coordinates then? -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
