This looks great, Greg--thank you so much for your help!! There's definitely more than enough for me to work with here. I'll be sure to update you on where this goes...
Looking forward to the blog post! -Ken On Tue, Aug 20, 2019, at 7:00 PM, Greg Landrum wrote: > 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 > > *Attachments:* > * r_matrix example01.png > * r_matrix example02.png
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