Emma Schymanski
Would it be possible to display atom mapping and colour map at the same time? I have had a few tries but haven't found a workaround yet, I would like...
Hi @alexchao32 Thanks for your new records in https://github.com/MassBank/MassBank-data/pull/244 :-) We've just crunched the data for PubChem and one SMILES failed the deposition: `CC[N+](CC1=CC(=CC=C1)S(O)(=O)=O)=C1C=CC(C=C1)=C(C1C=CC=CC=1)C1C=CC(=CC=1)N(CC1C=C(C=CC=1)S(O)(=O)=O)CC |c:14,t:21|` Is there any reason for...
It would be great if we could auto-create a file to deposit in PubChem with every stable release of MassBank-data. To discuss: compound information only (=> relatively easy) or mappings...
User reported that SM858902 and SM858951 contain spectral data from acetylsulfamethoxazole but are labeled diphenhydramine (thank you!). Upon closer inspection we seem to have had an ID/Precursor&peaks mismatch for 3...
I'm not sure how this got through the validator but it doesn't look like these meet the Record Format requirements? @meier-rene can you look into this? Thanks!  Multiple names...
Suggestion by @egonw to change CC-BY to CC0 by default, as this is the more applicable and most flexible license. Agree?
Copy-paste from email received; @meier-rene are you able to follow-up? Thx! Comparing data from different databases, I found some discrépancies between your data. For the mentioned entry of your database...
With new API and token rules, it will be easier to add ChemSpider IDs to new records on the MassBank-data side rather than via RMassBank. Posting this as a result...
Hi @johnmay with increasing dark (but not always black) mode use cases ... is it possible to consider adding a "white on clear" and/or "neon on clear" option?  Thanks!
Adding this issue as a reminder for me to increase the dps for mass-based unit tests. Will look after this at next iteration. options('digits'=22)