Hi All,
I am currently writing some code for which I needed a Qt widget with a 2D
RDKit rendering that I could interact with. This needed
$RDBASE/GraphMol/MolDrawing/MolDrawing.h, but I found it very difficult to
find the drawing coordinates for all atoms in the RDKit drawing model and
convert them to screen coordinates so I could add annotation to the
drawing, find which atom users had picked, etc. So I have created new
drawing classes using a design borrowed from the original OpenEye OEDepict
toolkit written, I believe, by Roger Sayle. This uses an abstract base
class that handles all the drawing in terms of pure virtual functions for
drawing lines, writing text etc. The user derives a concrete class that
implements these functions for his/her drawing library of choice.
Currently I have something that's adequate for my purposes, but if there's
enough interest from people on the list, I can tidy it up, provide some
example code and submit it for inclusion. In the short term it would be an
addition to the existing system so a non-breaking change, but in the longer
term it could possibly be a route to unifying the python and C++ 2D drawing
systems which seem at present to be quite separate.
I mention this at this stage because it would be a non-trivial amount of
work on my part to do this. To start with, I don't need to worry about
drawing chiral centres in my current project, so I haven't done anything
about that (MolDrawing.h doesn't either, for that matter!). The example
codes would have to be written to do something useful that showed all the
features, there might be a need for documentation, etc. Not insignificant
is that I would have to bash this square peg through the round hole which
is AstraZeneca's publication approval system that won't have seen anything
like it before. There don't seem to be many of us C++ programmers posting
to the list, so I'm really looking to gauge interest. I'm happy to put the
work in to make this a useful submission to the project, but only if other
people are likely to use it.
Please let me know, either to this list or privately to
[email protected].
Thanks,
Dave
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