Hi Greg, yes, but my situation is that the X dimension is much larger than the Y and most of the time things are aligned nicely. But not always. Here is an example. OC(C(=O)NC=1C=CC=CC1NS(=O)(=O)C=2C=CC(F)=CC2)C=3C=CC=NC3 [image: image.png] Clearly there is potential to lay this out using more of the X dimension and less of the Y.
Tim On Fri, Feb 11, 2022 at 1:57 PM Greg Landrum <greg.land...@gmail.com> wrote: > Hi Tim, > > That's a nice one. > > For people not familiar with the problem: > The RDKit coordinate generation prefers aligning molecules with the X > axis; this can lead to "sub-optimal" drawings if your drawing canvas is > taller than it is wide. > > One easy solution is to just generate coordinates as usual and then rotate > them to favor the Y axis if your canvas is larger along Y. > Here's a gist showing how to do that: > https://gist.github.com/greglandrum/12b793b240d27e3c0899c9c6c62d4f30 > > -greg > > > On Fri, Feb 11, 2022 at 10:20 AM Tim Dudgeon <tdudgeon...@gmail.com> > wrote: > >> At Dave Cosgrove's suggestion I raise this as a new topic, though it was >> touched on briefly recently. >> >> I'd like to know if it's possible to depict a molecule in a way that >> takes into account the dimensions of the box it will appear in. In my case >> I have a rectangle that is short and wide (aspect ratio of 1:3) and the >> molecules are typically compressed because of the lack of available height. >> So is it possible to make the layout engine aware of the bounds it has >> available (e.g. in my example short and wide)? >> >> Thanks >> Tim >> _______________________________________________ >> Rdkit-discuss mailing list >> Rdkit-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> >
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