On Mon, May 10, 2010 at 7:26 PM, Konstantin Tokarev <annu...@yandex.ru> wrote: > Hello everyone! > Some time ago I've asked if there's some agreement on saving these > properties in CML files: >
You can store any scalar quantity you like in CML files, using your own attributes and elements. For example: <atom xmlns:kt="http://yandex.ru/annulen"; kt:color="blue"/> This will not clash with anyone else - you own the namespace. Then you should work with the BlueObelisk to see if you can find otehrs interested in synthesising the approaches. You might then develop a chemicalColourML which the community feels is worth adopting. The technology is simple - it's getting general agreement that is the challenge. > * Custom label of atom (independent from elementType) > * Custom color of atom (RGB) > * Background color of scene (maybe including gradient filling description) > * Custom atomic radius (in Angstroms) > * Custom directions of cartesian axes CML has tools for coordinates and vectors. > > AFAIU, such agreemnt doesn't exist. I think it's very important to > develop agreement or dictionary to make opensource > chemical software more interoperable. I agree > > Any suggestions? Create some examples - and software that processes them. See what Jmol does. Mail on the BO list. Keep trying. It will be hard work but possible. P. -- Peter Murray-Rust Reader in Molecular Informatics Unilever Centre, Dep. Of Chemistry University of Cambridge CB2 1EW, UK +44-1223-763069 ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
