1. 02 Oct, 2021 1 commit
  2. 29 Sep, 2021 1 commit
  3. 28 Sep, 2021 1 commit
  4. 14 Sep, 2021 1 commit
  5. 11 Sep, 2021 1 commit
  6. 10 Sep, 2021 1 commit
  7. 02 Sep, 2021 2 commits
  8. 29 Jul, 2021 1 commit
    • Emma Schymanski's avatar
      Updated S69 · 86be6a00
      Emma Schymanski authored
      ...new pesticide TP permission information (NA = not applicable instead of FALSE for several entries)
      86be6a00
  9. 22 Jul, 2021 1 commit
  10. 25 Jun, 2021 1 commit
  11. 10 May, 2021 1 commit
    • Emma Schymanski's avatar
      updated S78 and S79 · baf08467
      Emma Schymanski authored
      ... new mapping files as a result of transformation table updates. Plus updated the classification progress.
      baf08467
  12. 27 Apr, 2021 1 commit
  13. 20 Apr, 2021 1 commit
  14. 14 Apr, 2021 1 commit
  15. 02 Apr, 2021 1 commit
    • Emma Schymanski's avatar
      Updated S77 · 4f9afa61
      Emma Schymanski authored
      ... 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)
      4f9afa61
  16. 24 Mar, 2021 1 commit
  17. 21 Mar, 2021 1 commit
  18. 10 Mar, 2021 1 commit
  19. 06 Mar, 2021 1 commit
  20. 25 Feb, 2021 1 commit
    • Emma Schymanski's avatar
      Updated S75 · 297859cb
      Emma Schymanski authored
      minor SMILES fixes, hopefully deposition will finally work now ...
      297859cb
  21. 23 Feb, 2021 1 commit
  22. 19 Feb, 2021 1 commit
  23. 02 Feb, 2021 1 commit
  24. 15 Dec, 2020 2 commits
    • Emma Schymanski's avatar
      updated mapping file · 9ea5f2e3
      Emma Schymanski authored
      Removed S0 and S71 MS-ready forms to avoid synonym and identity confusion arising from presence in same data file.
      9ea5f2e3
    • Emma Schymanski's avatar
      Updated S36 mapping · e1b08066
      Emma Schymanski authored
      ...two compounds no longer "P" and thus no longer PMT removed (see Zenodo record) upon request of Hans Peter.
      e1b08066
  25. 12 Dec, 2020 1 commit
  26. 19 Nov, 2020 1 commit
  27. 06 Nov, 2020 1 commit
    • Emma Schymanski's avatar
      SLE deposition maintenance · 70a75f79
      Emma Schymanski authored
      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.
      70a75f79
  28. 05 Nov, 2020 1 commit
  29. 16 Oct, 2020 1 commit
  30. 13 Oct, 2020 1 commit
  31. 11 Oct, 2020 1 commit
  32. 28 Sep, 2020 1 commit
  33. 30 Jul, 2020 1 commit
    • Emma Schymanski's avatar
      updated S61 and S72 · 312bab2b
      Emma Schymanski authored
      ... hopefully fixing charge issues in S61 and making minor text changes as requested by Adela in S72
      312bab2b
  34. 24 Jul, 2020 1 commit
    • Emma Schymanski's avatar
      Updated synonyms · 9d8b1f8a
      Emma Schymanski authored
      Updated incorrect synonyms in S13 and S17 thanks to feedback from Leon (PubChem)
      9d8b1f8a
  35. 22 Jul, 2020 2 commits
    • Emma Schymanski's avatar
      Added S71 · 43f03635
      Emma Schymanski authored
      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.
      43f03635
    • Emma Schymanski's avatar
      Added S72 · 619e3d35
      Emma Schymanski authored
      619e3d35
  36. 18 Jun, 2020 2 commits
    • Emma Schymanski's avatar
      Updated S0 · 0341d760
      Emma Schymanski authored
      Updated mapping file to new SusDat files. CAUTION: these files potentially have issues as S0 has grown by 30K substances.
      0341d760
    • Emma Schymanski's avatar
      fixed S2 · a0c85fec
      Emma Schymanski authored
      Synonym change added to Zenodo files, updated mapping files here.
      a0c85fec