1. 21 Sep, 2020 3 commits
  2. 30 Jul, 2020 3 commits
  3. 29 Jul, 2020 2 commits
  4. 24 Jul, 2020 2 commits
  5. 23 Jul, 2020 1 commit
  6. 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
  7. 15 Jul, 2020 2 commits
  8. 09 Jul, 2020 1 commit
  9. 08 Jul, 2020 1 commit
    • Emma Schymanski's avatar
      Update PCLite_eval_support.R · ac092a03
      Emma Schymanski authored
      commented out mk_cmpd_info.CompTox (now run in advance of the script) to avoid overwriting MS/MS. Alternative would be to add skipMSMS=T
      ac092a03
  10. 18 Jun, 2020 3 commits
  11. 17 Jun, 2020 20 commits