Hi all,
On a related topic, is it possible to depict an arbitrary string on a cairo
canvas? I am thinking particularly depicting the name or ID of a molecule
below its structure.
Regards,
George
On 12 July 2011 06:36, Peter Schmidtke <[email protected]> wrote:
> Thanks Greg,
>
> I'll give it a try ;)
>
> ++
>
> Peter
>
> On 07/11/2011 06:47 PM, Greg Landrum wrote:
> > Hi Peter,
> >
> > On Mon, Jul 11, 2011 at 1:35 PM, Peter Schmidtke <[email protected]>
> 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
> >
>
>
> --
>
> Peter Schmidtke
> PhD Student
> Dept. Physical Chemistry
> Faculty of Pharmacy
> University of Barcelona
>
>
>
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