In my private branch I’ve had a code which allows to change labels and colors of individual atoms, but this information isn’t saved yet. I’d like to ask, what is the most correct way to save this information into CML in OpenBabel. (AFAIU, there’s no common way to store this information in CML).
What about additional attribute “customLabel”, e.g.
Regards,
Konstantin
On May 5, 2010, at 4:24 PM, Konstantin Tokarev wrote:
In my private branch I’ve had a code which allows to change labels and colors of individual atoms, but this information isn’t saved yet. I’d like to ask, what is the most correct way to save this information into CML in OpenBabel. (AFAIU, there’s no common way to store this information in CML).
I would definitely ask on the CML list, or at least Jmol. I suspect there will be other programs (Jmol, esp.) which would be interested in this extension.
Best regards,
-Geoff