Dear Paul,
Thanks for your feedback!
> Can I encourage you (as Greg does) to add a copyright notice and a reference
> to the licence at the top of the files?
Done - I've included a copyright notice and a reference to RDKit as well.
>
> Where do the alert SMARTS come from?
The original publication that describes the QED parameter gives you a
background on where these alert SMARTS come from. Please feel free to have a
look at that publication (Bickerton, G.R.; Paolini, G.V.; Besnard, J.; Muresan,
S.; Hopkins, A.L. (2012) ‘Quantifying the chemical beauty of drugs’, Nature
Chemistry, 4, 90-98).
Cheers,
Hans
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