Emma Schymanski

I have some (very basic) code already online (https://github.com/schymane/RChemMass/) interacting with the CompTox Dashboard, which was more playing around than anything else, plenty more ideas, lots of things that would...

Not sure if this is remotely helpful (and I am commenting this without looking into the functions you are using here), but I just encountered the same R session aborting...

Next answer, plus a list of affected identifiers. @egonw is following this up on the Wikidata side, @meier-rene @Treutler we will need to follow this up on the MassBank side...

So, if this is not caused by problems on the MassBank side, we just need to double-check that these records have structural identifiers that are consistent within themselves (https://github.com/MassBank/MassBank-web/issues/158#issuecomment-494272585), and...

How many unique InChIs are associated with the 10026 records? The useful breakdown would be (1) how many unique InChIKeys and (2) how many unique InChIKey first blocks ... because...

Now I'm confused. Can we get a table of MassBank Accession ID, CH$NAME, SMILES, InChI and InChIKey fields in the records, as well as the corresponding InChIKeys calculated from the...

Absolutely agree ... @sneumann and I had a few discussions related to this way back when, when they were revising the MSI levels ... we would possibly have to tag...

We have received the following feedback regarding this issue: The dataset (PS... series), we produced 2008, have been rejected by Japan MassBank team due to poor data quality (sorry..). We...

I have been using Zenodo a lot recently and am very happy so far - diverse datasets and very few issues (>56 datasets and only one failure on one file...

We are also discussing internal possibilities here ... we would have the capabilities but they are not up and running even internally yet for us as a group, our BioCore...