Re: [Open Babel] InChiKEY to SMILE

[Neumann, S. <sne...@ip...>]

Hi,

a second conversion service is 

Chemical Translation Service
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2951090/
http://cts.fiehnlab.ucdavis.edu/

Yours,
Steffen

On Fri, 2017-09-08 at 09:35 -0400, Igor Filippov wrote:
> Ricardo,
> 
> InChI key is a hash, it cannot be converted back to structure.
> The only thing possible is a database lookup. There are some
> available online - 
> https://cactus.nci.nih.gov/chemical/structure
> 
> Igor
> 
> On Tue, Sep 5, 2017 at 6:46 AM, RicardoMBorges via OpenBabel-discuss
> <ope...@li...> wrote:
> > I'm trying to convert a list of InChiKEY to SMILE but OpenBabel GUI
> > doesn't
> > have InChiKEY as input format.
> > 
> > What should I do?
> > 
> > Thanks
> > 
> > 
> > 
> > --
> > Sent from: http://forums.openbabel.org/General-discussion-f3090658.
> > html
> > 
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IPB Halle                    AG Massenspektrometrie & Bioinformatik
Dr. Steffen Neumann          http://www.IPB-Halle.DE
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