Yes indeed; is it that bad ? :)
2011/7/7 Egon Willighagen <[email protected]>
> On Thu, Jul 7, 2011 at 7:43 PM, Vincent Le Guilloux
> <[email protected]> wrote:
> > Anyways, I think the 2D / 3D coordinates checks could be improved
> (removed
> > ?). I've experienced a lot of cases where planar molecules are perceived
> as
> > 2D molecules and thus can't be used with 3D descriptors.
>
> You must be reading MDL molfiles or SD files then :)
>
> Egon
>
>
> --
> Dr E.L. Willighagen
> Postdoctoral Researcher
> Institutet för miljömedicin
> Karolinska Institutet (http://ki.se/imm)
> 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
>
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