Hi there,
In case somebody is interested in getting CUDA code to work with and talk
to rdkit (with a python wrapper and all), here is a little example:
http://jandomanski.blogspot.com/2014/08/rocs-like-shape-overlap-in-rdkit.html
This may be useful for doing Gaussian volume overlaps on the GPU (a'la
fastROCS) and other things.
Thanks,
- Jan
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