[Cdk-devel] Molecule rendering sizes

[Steffen N. <sne...@ip...>]

Hi,

We are using rCDK to depict molecules into mass spectra.
rCDK has the view.image.2d() function, which can create 
a bitmap of specified size, e.b. 200x200 pixel.

Because the structures we show have quite different sizes,
they are scaled inside the 200x200 bitmap. 
This looks strange if the molecules have quite different sizes, 
and it may blow up a single "C" or reduce this compound
http://en.wikipedia.org/wiki/File:1,2-dimethyl-chickenwire.png
into unreadable flyspecks.

So what's needed is some value (e.g. in px) for the size 
of e.g. a "C", so that I can re-scale the bitmap accordingly.

Alternatively, I'd like to have some way so that I can ask 
for a rendering where "C" has size 10x12 px, and the returned 
bitmap is as large as required to fit the molecule in.
So, I'd love to see something like "scale=X" 
(or even DPC -- dots-per-carbon) or something,
where the rasterImages come back in a reasonable x*y size.

In both cases I can then re-scale the x*y bitmap 
and I could either do that linearly, or even take the log() of the size 
so that large stuff doesn't blow up too much.

Do the above wishlist items require changes 
in CDK, rCDK or in both ? Or is that already somehow possible ?

Thanks in advance, 
yours,
Steffen