Hi Greg,
Thanks for the reply. I'll try and find time to have a crack at wedged
bonds in the C++ drawings. When does the next version freeze? I'll try and
get it done for then.
As for the Qt demo, if it's convenient for you to do so, please do add the
standard licence to the top of the files. I assume the copyright transfers
to you as the RDKit owner? That's no problem, I just wasn't sure exactly
what to put. I'll remember to do it in future. At some point I'll learn how
to use gmail properly, so as to be able to insert a reply into the body of
the message in a sensible manner!
Cheers,
Dave
On Tue, Aug 14, 2012 at 5:01 AM, Greg Landrum <greg.land...@gmail.com>wrote:
> Hi Dave,
>
> On Tue, Aug 7, 2012 at 11:32 AM, David Cosgrove
> <davidacosgrov...@gmail.com> wrote:
> >
> > 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.
>
> Indeed. The new version definitely looks better. I just checked in a
> slightly modified version (the lines in triple bonds were being drawn
> too close to each other).
>
> > 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'd be happy to add the Qt example (which looks good), but the files
> need to have something added to the header to make the license a bit
> clearer. Could you please add (or are you ok with me adding):
> // This file is part of the RDKit.
> // The contents are covered by the terms of the BSD license
> // which is included in the file license.txt, found at the root
> // of the RDKit source tree.
> //
> at the top of each file?
>
>
> > 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!
>
> The Python drawing code is in $RDBASE/rdkit/Chem/Draw/MolDrawing.py
> The function to draw a wedged bond is _drawWedgedBond()
> That is called from around line 180, which shows the logic for
> figuring out when a bond should be wedged.
> Actually figuring out which bonds should be wedged is accomplished
> with the function RDKit::WedgeMolBonds()
>
> http://www.rdkit.org/C++_Docs/namespaceRDKit.html#aa07f087fff07281ab8889e6488dbb8f5
> defined in GraphMol/FileParsers/MolFileStereochem.h (that's probably
> the wrong place for this function to live).
>
> > 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.
>
> Thanks for pointing that out. Rather than add the new HIGH_CHECK
> macro, I just switched all of those RANGE_CHECKs involving unsigned
> ints to PRECONDITIONs with the appropriate single test. This
> accomplishes the same thing without requiring a special purpose macro.
> Those changes are also checked in.
>
> > I'm not sure
> > how I should go about this sort of contribution, I hope a post like this
> is
> > ok.
>
> It's perfect.
>
> Thanks again for the contributions!
> -greg
>
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