Hi Peter, On Mon, Jul 11, 2011 at 1:35 PM, Peter Schmidtke <pschmid...@ub.edu> wrote: > > I wondered if it was possible and easy to show some numerical properties > or strings or whatever for each atom on a 2d representation of a molecule. > > Is something like that implemented (didn't really see it right now)?
There's nothing like that built in, but pretty much everything you need to be able to annotate the drawing yourself after the molecule has been drawn is already there. Take a look at the code in $RDBASE/rdkit/Chem/Draw/__init__.py:MolToImage After line 70 executes, you have a canvas (either cairo, aggdraw, or sping, depending on which system you have installed) that contains the molecule drawing as well as MolDrawing instance named drawer. drawer has a data element atomPs that can be used to get the position of atoms in canvas coordinates : drawer.atomPs[mol][atomIdx]. The code for the individual canvases shows how to do something with these coordinates. -greg ------------------------------------------------------------------------------ All of the data generated in your IT infrastructure is seriously valuable. Why? It contains a definitive record of application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-d2d-c2 _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
