Geoffrey Hutchison 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: <molecule id="m1" xmlns="http://www.xml-cml.org/schema"; xmlns:bo="http://www.blueobelisk.org/cml-dict"; xmlns:xsd="http://www.w3.org/2001/XMLSchema"; xmlns:avo="http://avogadro.openmolecules.net";> <atomArray> ... </atomArray> <bondArray> ... </bondArray> <propertyList convention="bo:conformers"> <metadataList> <metadata name="software" content="avogadro"> <metadata name="software-version" content="1.2.3"> </metadataList> <parameterList> <parameter dictRef="avo:temperature"> ... </parameter> </parameterList> <propertyList id="conf1" convention="bo:conformer"> <property dictRef="bo:coordinates"> <matrix rows="14" cols="3" type="xsd:double"> ... </matrix> </property> <property dictRef="bo:energy"> <scalar type="xsd:double" energy="bo:eV"> ... </scalar> </property> </propertyList> <propertyList id="conf2" convention="bo:conformer"> ... </propertyList> </propertyList> </molecule> Sam -- Unilever Centre for Molecular Science Informatics Cambridge University Chemical Laboratories Tel: 01223 763073 Lensfield Road email: [email protected] Cambridge CB2 1EW ------------------------------------------------------------------------------ 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
