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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