Add code/description how to create a CompDb from MassBank about compounddb HOT 7 OPEN

I can not say for the content. What I like about the MassBank is that a) the license is pretty clear, so data can be (re)shared, b) MassBank makes releases, which allows to "freeze" the data - important for reproducible research and c) extracting the data directly from their database is easier than importing from text files (SDF and/or json).

from compounddb.

Yes, and the IDs differ between the different labs. Only common thing could be the InChIKey to cross-map, but never tried so far.

from compounddb.

Is there an advantage to this compared to using the SDF from MoNA?

from compounddb.

OMG - did not expect that. So, MassBank has one compound for each spectrum. Far from being a normalized database :(

from compounddb.

Problem is that not all compounds have an inchikey - which makes it then really tricky. Well, for now I will import the data as is.

from compounddb.

Do all of them have a SMILES? Then the InChIKey could be calculated with this one: https://github.com/CDK-R/rinchi

from compounddb.

Indeed - it seems that all of them have SMILES. Good point - maybe you could chime in here too: MassBank/MassBank-web#266

from compounddb.