[Cdk-qassurance] the test set

[Egon W. <e.w...@sc...>]

Hi Uli/Rajarshi,

I'm glad to see that the test set has been added to CVS, and that new results 
get uploaded.

I saw that Rajarshi removed a few molecules, that could not be converted into 
3D models with Corina. So, I guess these (how many are there?) should be 
replaced by new molecules. Uli, can you create a list of say, 100 back ups?

BTW, I promised to report the list of ZINC ids to the ZINC-developers, so that 
they know which molecules we used.

Egon

-- 
e.w...@sc...
PhD student on Molecular Representation in Chemometrics
Radboud University Nijmegen
Blog: http://chem-bla-ics.blogspot.com/
http://www.cac.science.ru.nl/people/egonw/
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