Greg Landrum
Greg Landrum
and, yes, that python file should be removed
I would take the reference values from the blue obelisk data repository, then we have something convenient to reference: https://www.re3data.org/repository/r3d100000013
I’d suggest taking 2.0 for those (for consistency with the others) and commenting it. It’s not like there is ever likely to be an experimental determination of these values! :-)
@dessygil, let's see what happens. I'd like to leave this one open for a bit in case we get applications from students interested in doing Google Summer of Code (we...
Hi @AdityaTaware7, I'm happy to help. Before we start though: do you know C++?
@AdityaTaware7 Excellent! You should start by getting a C++ development environment setup, clone the RDKit repo on your machine, and then get an RDKit build working (and the tests running)...
I'm going to do a blog post on this in the very near future, but I will take this opportunity to beta test it on you. :-) Here's a set...
@vandan-revanur : thanks for the reminder! The build instructions are here: https://greglandrum.github.io/rdkit-blog/posts/2023-03-17-setting-up-a-cxx-dev-env2.html
@bfunchess : Can you please try with the version that's on the development branch? It should be fixed there.
Apologies. It looks like I may not have pushed the most recent version of that branch. I will do that later today.