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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