Hi Zhenting, That's the Huuskonen dataset. The reference is here: https://pubs.acs.org/doi/10.1021/ci9901338 The origins of the SDF itself are unfortunately lost in antiquity. I originally got them here: http://cheminformatics.org/datasets/huuskonen/index.html but cheminformatics.org no longer exists. archive.org isn't working at the moment, but when it's back someone could check there to try and figure out who curated the SDF
-greg On Mon, Feb 24, 2020 at 11:53 PM Gao Zhenting <zhentgpic...@gmail.com> wrote: > Hi Greg, > > I am trying to reproduce some machine learning scripts using > > https://github.com/rdkit/rdkit/blob/master/Docs/Book/data/solubility.test.sdf > > > https://github.com/rdkit/rdkit/blob/master/Docs/Book/data/solubility.train.sdf > > > What is the source of these data? How are they organized? Any citation? > > Best regards > Zhenting > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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