...HMMM TPs added...

...with new S74 version

... in SLE mapping files

Updated mapping files with info needed for S81 ...

...new pesticide TP permission information (NA = not applicable instead of FALSE for several entries)

... new mapping files as a result of transformation table updates. Plus updated the classification progress.

... added new CIDs from deposition.

CEC CCS values from UAntwerp

Thanks to Frank!

... updated files to contain all Std InChIKeys calculated via OpenBabel (and thus updated mappings), resolving CompTox bug with non-std IKs (as well as InChIs)

...with DOI of paper

... thanks to @parviel.chirsir and Ksenia Groh

...with DOI of published paper!

minor SMILES fixes, hopefully deposition will finally work now ...

...to remove two NA SMILES breaking deposition.

...thanks to Lilli from Eawag!

Removed repetition in rows for S14 and S16 upon request from Jeff.

Removed S0 and S71 MS-ready forms to avoid synonym and identity confusion arising from presence in same data file.

...two compounds no longer "P" and thus no longer PMT removed (see Zenodo record) upon request of Hans Peter.

Updated deposition files to link to S74.

Added DOI of publication to S61, now it's published ;-)

fix of minor synonym/structure issues in some lists reported by Jeff & Leon (PubChem); removed two mapping fields from S71 to reduce other deposition errors in synonyms. Added synonym tracking file to help keep track.

... updated Zenodo record (numbers), added DTXSID file.

...with new MetXBioDB deposit number

...and updated related files for deposition, also adding DOI for S72

...due to earlier changes.

...for Jeff to start deposition...

... hopefully fixing charge issues in S61 and making minor text changes as requested by Adela in S72

Updated incorrect synonyms in S13 and S17 thanks to feedback from Leon (PubChem)

NOTE: the majority of the dataset is mapped up by QSAR-ready SMILES generated from compiled source SMILES. I've added the QSAR-ready information as row 79 without synonyms (not available) and the name/CAS/source_SMILES associations in row 80.

Updated mapping file to new SusDat files. CAUTION: these files potentially have issues as S0 has grown by 30K substances.

Synonym change added to Zenodo files, updated mapping files here.