1. 02 May, 2020 4 commits
  2. 01 May, 2020 1 commit
    • Emma Schymanski's avatar
      Updated S20, added S67 · 84442c4c
      Emma Schymanski authored
      Updated S20 (bisphenols) to remove the t-butyl phenols, which have been added as S67. Added synonyms and source information to the updated version of S20.
      84442c4c
  3. 30 Apr, 2020 2 commits
    • Emma Schymanski's avatar
      removed ZINC IDs · 3116a5cd
      Emma Schymanski authored
      Removed the ZINC IDs from the mapping file. Only one occurrence.
      3116a5cd
    • Emma Schymanski's avatar
      added S66 classification file · 539da018
      Emma Schymanski authored
      Added S66 classification file for Jeff, to iterate through classification options. Classification information should be taken from columns Category, Classification-Level1, Classification-Level2, Classification-Level3, Classification-Level4, Classification-Level5.
      In this round: unified biocide (removed most occurrences) and moved "metabolite" information to the end of each respective classification set.
      539da018
  4. 25 Apr, 2020 1 commit
    • Emma Schymanski's avatar
      Corrected names in S60 · 10f11734
      Emma Schymanski authored
      Corrected more names in S60, removing free text comments in names, and giving uninformative codes metabolite names where feasible. Committed the corrected files to Zenodo and updated the mappings, plus updated the TP file - since it seems protective double quotes were removed, diff shows that the whole file changed not just some synonyms :-(
      10f11734
  5. 23 Apr, 2020 1 commit
    • Emma Schymanski's avatar
      Updated S66 · f70a94fb
      Emma Schymanski authored
      Fixed names, added synonyms and classification information (via files on Zenodo) and updated the mappings file for Jeff.
      f70a94fb
  6. 16 Apr, 2020 1 commit
    • Emma Schymanski's avatar
      added S65 and S66 · 72bd63a1
      Emma Schymanski authored
      Added two new lists, S65 and S66. Updated mapping and classification files. Added S66_EAWAGTPS_Desc.txt (tab separated) for Jeff to grab TP-parent mappings.
      72bd63a1
  7. 10 Apr, 2020 2 commits
    • Emma Schymanski's avatar
      Charge added to UJI CCS (S61) · b9d6fe80
      Emma Schymanski authored
      Charge column added to the UJI CCS set (S61), corresponding CCS files and columns updated, plus the deposition mapping file for the record (no change to structural information; just upgraded DOI)
      b9d6fe80
    • Emma Schymanski's avatar
      added ListRef & charge to CCS · ad203bc9
      Emma Schymanski authored
      Added list reference number (S50, S61) in a new (second) column, added Charge and Note column to capture the adduct charges as well (available in S50 but not yet S61)
      ad203bc9
  8. 09 Apr, 2020 1 commit
  9. 08 Apr, 2020 1 commit
  10. 06 Apr, 2020 8 commits
  11. 04 Apr, 2020 2 commits
    • Emma Schymanski's avatar
      added tier0 and tier0 bit lists · c24de6c9
      Emma Schymanski authored
      ...should be correct for the Jan2020 version. The indices deviate again slightly from those in the current index-current.tab (e.g. Agrochemicals now 280, Safety and Hazards 477). Need to find out if this is handled by the scripts, or if we have to deal with this.
      c24de6c9
    • Todor Kondic's avatar
      ... · 3be38743
      Todor Kondic authored
      3be38743
  12. 03 Apr, 2020 16 commits