Hi Greg, Thanks for the response and background. Here's hoping someone is smart enough to code this up and generous enough to donate it back to the community.
Best, Andy On Mon, Nov 2, 2020 at 8:52 PM Greg Landrum <greg.land...@gmail.com> wrote: > Hi Andy, > > At the moment the RDKit doesn't have either high-quality shape-based > alignment code[1] or GPU support. > > I think having good shape-based alignment available would be a really > useful complement to the Open3DAlign code that's already there, but it's > certainly not a small project. > > -greg > [1] The python implementation of the subshape alignment algorithm is > essentially just a proof-of-concept and not performant enough for real > usage. > > On Mon, Nov 2, 2020 at 7:16 PM Andy Jennings <andy.j.jenni...@gmail.com> > wrote: > >> Hi, >> >> I see that back in 2014 there was some discussion of using CUDA inside of >> RDKit and how it may be possible to produce a FastROCS-like open source >> alternative. I was curious if anyone had made such a breakthrough. Since >> GPU availability is now so common, and datasets are becoming so large, I >> figured that more and more people would be thinking RDKit + GPU = :-) >> >> Thanks in advance. >> Andy >> _______________________________________________ >> Rdkit-discuss mailing list >> Rdkit-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> >
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