Created
December 17, 2012 07:36
-
-
Save greglandrum/4316460 to your computer and use it in GitHub Desktop.
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Awesome. Seriously.
I'd like to highlight this notebook to illustrate the power of IPython notebook (not to mention RDKit also of course) in doing QSAR. Is there any chance you could add some 2D depiction of molecules in here, e.g. the worst predicted structures for some model? This would highlight the fact that the notebook goes beyond R's capabilities, for example.