Hi Sam, On Fri, Mar 12, 2010 at 4:09 PM, Sam Adams <[email protected]> wrote: > <atom elementType="O"> > <atomType dictRef="cml:mol2">O.co2</atomType> > <atomType dictRef="cml:mmff94">O=CO</atomType> > </atom>
I always understood that the dictRef was a deep link... not pointing to a particular dictionary, but to the matching entry in the dictionary... I would have expected something like: <atom elementType="O"> <atomType dictRef="mol2:Oco2">O.co2</atomType> <atomType dictRef="mmff94:Oco2">O=CO</atomType> </atom> > <atom> > <property dictRef="gfx:color"> > <scalar type="xsd:string">#ff0000</scalar> > </property> > <property dictRef="cml:radius"> > <scalar type="xsd:float" units="units:angstrom">1.2</scalar> > </property> > </atom> Is there a convention for this defined? The JChemPaint project has been long talking about atom based properties and the serialization of them (though no one ever found actually time to implement it yet). > As part of Chem4Word we are looking into some of these issues (e.g. > colouring, radius, default bond angles, functional group > representations) and are investigating the possibility of a chemical > 'CSS' equivalent. This applies to a lot of project: JChemPaint (incl variants), Jmol, PyMOL, and likely many others... I'd very much like to see these things being discussed on the BO mailing list, so that the Blue Obelisk can make a community convention for these properties... Egon -- Post-doc @ Uppsala University Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Blueobelisk-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
