Hello Jan,
Thank you for your work to simulate the ROCS volume overlap. It looks
interesting, so I have been following your web page. I am running
RDKit_2014_03. There is no rdShape module. Do I need to get it from github? If
so, where is it? Or can I just wait for 2014_09?
I am also comparing the function ShapeTanimotoDist in module rdShapeHelpers
with your rdShape.Align. Is it true that IF the molecules have been
prealigned, these two functions return the same Tanimoto coefficient?
Thanks.
Ling
From: Jan Domanski jan...@gmail.com
To: rdkit-discuss@lists.sourceforge.net
rdkit-discuss@lists.sourceforge.net
Sent: Tuesday, September 30, 2014 2:41 PM
Subject: [Rdkit-discuss] Using CUDA inside of rdkit (and a shameless plug)
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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