On 7 October 2013 10:28, Egon Willighagen <[email protected]>wrote:
> On Fri, Oct 4, 2013 at 4:32 PM, John May <[email protected]> wrote:
> > There is no more Molecule in new CDK versions only AtomContainer, this
> could
> > be confusing - vote here: http://strawpoll.me/501772
>
> Nico Adams suggested on Google+ the obvious thing that I should have
> thought of last Friday too... why not go semantic all the way, and use
> ChemicalEntity as root container...
>
>
+1
Nina
> I think this is the right (tm) solution. Seriously, why not take a
> proven language like ChEBI, why not align with what the community has
> come up as term for what it really is...
>
> Egon
>
> --
> Dr E.L. Willighagen
> Postdoctoral Researcher
> Department of Bioinformatics - BiGCaT
> Maastricht University (http://www.bigcat.unimaas.nl/)
> Homepage: http://egonw.github.com/
> LinkedIn: http://se.linkedin.com/in/egonw
> Blog: http://chem-bla-ics.blogspot.com/
> PubList: http://www.citeulike.org/user/egonw/tag/papers
> ORCID: 0000-0001-7542-0286
>
>
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