Ok, here's an initial proof-of-concept implementation that, I think, does the basics of what you're looking for. Hopefully there's enough there to get you started: https://gist.github.com/greglandrum/f447708cbdb71f2193ca147ca503934d
I will likely play around with this a bit more and turn it into a blog post... -greg On Tue, Aug 20, 2019 at 11:36 AM Greg Landrum <greg.land...@gmail.com> wrote: > I actually had a bit of inspiration while waiting for a connecting flight > and think I will have a little demo of this ready in a day or so. > > -greg > > On Tue, 20 Aug 2019 at 03:29, Greg Landrum <greg.land...@gmail.com> wrote: > >> This is a great problem, but it's certainly not a trivial one. >> >> It's a bit of a triviality, but here's at least a demo of how to draw the >> R groups with the dummies as "attachment points": >> https://gist.github.com/greglandrum/f7e310045542ab71447351a8043bbf3f >> >> >> -greg >> >> >> On Sun, Aug 18, 2019 at 2:43 PM ken <k...@postinbox.com> wrote: >> >>> Hello, >>> >>> I am trying to build a 2-D R-group grid (or table, or spreadsheet), >>> where the row headers contain R1 values and the column headers contain R2 >>> values (or vice versa). Compounds that have given R1 and R2 groups would >>> be represented on the table as a filled cell that intersects those R1 and >>> R2. For example, the input could be an SD file containing the following >>> three compounds: >>> >>> The desired output grid from the sd file would look something like this >>> ("Y" can be replaced with cell formatting or some other indicator): >>> >>> The closest thing to this that I have been able to find is the "SAR >>> Matrix" (https://f1000research.com/articles/3-113/v2), but the code >>> that was used to generate the matrices does not appear to be available. >>> Does anyone happen to have such code or know how I can generate it? I >>> imagine the first step would be to perform an R-group decomposition, but >>> I'm not sure what to do from there. >>> >>> I started to see if I could build the program from scratch, but then I >>> thought that someone must've done this before and I shouldn't needlessly >>> reinvent it. I've been (re)learning Python for the past year or so and I >>> *think* I have a pretty good handle on the language, but I wouldn't >>> mind putting said learning to the test on a "real" project, so if anyone >>> has a solution that outputs something that even vaguely resembles the >>> desired grid/matrix, maybe I can modify it to fit my needs. >>> >>> At some point, I would need the grid to be editable in Word, but I'll >>> cross that bridge when I get to it... >>> >>> Thank you in advance for your help, >>> Ken >>> _______________________________________________ >>> Rdkit-discuss mailing list >>> Rdkit-discuss@lists.sourceforge.net >>> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >>> >>
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