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
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