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