Oh, you want the layout itself changed, not just the orientation. No, there's nothing in place to do that and adding such a thing would be extremely non-trivial.
-greg On Fri, Feb 11, 2022 at 3:49 PM Tim Dudgeon <tdudgeon...@gmail.com> wrote: > 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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