Greg, Thanks for the clarification. On Fri, Feb 11, 2022 at 3:19 PM Greg Landrum <greg.land...@gmail.com> wrote:
> 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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