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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