[OTDev] Multiple InChIs in Ambit compound representation
Christoph Helma helma at in-silico.chTue Mar 22 18:49:24 CET 2011
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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
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