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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