That's a great idea. A pull request with that change would be very welcome. :-)
On Wed, Feb 26, 2020 at 3:19 AM Gao Zhenting <zhentgpic...@gmail.com> wrote: > Hi Greg, > > Thanks for the details. > Would you like to add this note to the GitHub( > https://github.com/rdkit/rdkit/tree/master/Docs/Book/data)? Other > visitors will get the message then. > > Best regards > Zhenting > > Greg Landrum <greg.land...@gmail.com> 于2020年2月26日周三 下午2:48写道： > >> 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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