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greglandrum/Tutorial 1 - Descriptor and Regression.ipynb

Created December 17, 2012 07:36
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Tutorial 1 - Descriptor and Regression.ipynb
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@baoilleach
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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.

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