[OTDev] Multiple InChIs in Ambit compound representation
Nina Jeliazkova jeliazkova.nina at gmail.comTue Mar 22 19:21:43 CET 2011
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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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