[Rdkit-devel] New MolDrawing.h

[David C. <dav...@gm...>]

Hi,

As discussed with Greg, I've tweaked
$RDBASE/Code/Demos/RDKit/Draw/MolDrawing.h so that for acyclic double and
triple bonds the offset is symmetrical about the bond, which I think looks
neater. The two PNGs attached show the effect.  The amended header is in
the tarball attached, along with a toy program demonstrating drawing into a
Qt widget via a QPainter.  If you would like to include that with the cairo
and SVG demonstrators, I'd be very happy.  I do all my GUI development in
Qt, so I would have found this example useful, hopefully others might too.
I'm guessing that there are Python drawing modules, too, though I haven't
looked.  If someone can point me at the Python equivalents for drawing the
WEDGE bonds, I'll have a crack at that at some point soon, too.  I would
rather not have to work through the chirality designations from scratch if
someone has already done it!

When building my application originally, using -Wall which I do as a matter
of course, I got a number of compiler warnings about unsigned ints not
going below zero, which obscured a lot of other more useful error messages
and warnings. They turned out to be due to Numerics/Vector.h and
Numerics/Matrix.h calling RANGE_CHECK with unsigned ints with the first
parameter 0, the purpose in this case being to see if the second parameter
exceeded the size of a vector.  So I've added a new macro HIGH_CHECK to
RDGeneral/Invariant.h and used it in Vector.h and Matrix.h, new versions
attached.  If nothing else, it saves an unnecessary comparison. I'm not
sure how I should go about this sort of contribution, I hope a post like
this is ok.

Regards,
Dave