[OTDev] Multiple InChIs in Ambit compound representation
Nina Jeliazkova jeliazkova.nina at gmail.comWed Mar 23 13:07:02 CET 2011
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Dear Christoph, The new version just deployed should fix this issue. Could you please check Best regards, Nina On 22 March 2011 20:21, Nina Jeliazkova <jeliazkova.nina at gmail.com> wrote: > Dear Christoph, > > I agree comma separated InChI-s are not good idea and will fix this ASAP. > > > Best regards, > Nina > > > On 22 March 2011 19:49, Christoph Helma <helma at in-silico.ch> wrote: > >> Dear Nina, Vedrin, >> >> I have started to write ToxCreate tests to integrate Ambit datasets and >> ran across an issue with the Compound representation in Dataset >> http://apps.ideaconsult.net:8080/ambit2/dataset/9 (might apply to other >> datasets as well, but I did not check). >> >> If I ask for the InChI representation, I receive a comma separated list >> of InChIs and not a single one. I would expect however a single InChI >> per compound/conformer, because they are intended as unique identifiers >> for chemical structures (and I need them for that purpose in our >> services/libraries). >> >> Looking at examples (e.g. >> http://apps.ideaconsult.net:8080/ambit2/compound/10286/conformer/410062) >> suggests that you are providing separate InChIs for each InChI layer. I >> would suggest to provide the most specific layer that is available for a >> particular compound/conformer and leave it to the user to strip >> unnecessary information. >> >> What do you think? >> >> Best regards, >> Christoph >> _______________________________________________ >> Development mailing list >> Development at opentox.org >> http://www.opentox.org/mailman/listinfo/development >> > >
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