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  1. 24 Sep, 2021 2 commits
  2. 21 Sep, 2021 4 commits
  3. 14 Sep, 2021 2 commits
  4. 11 Sep, 2021 2 commits
  5. 10 Sep, 2021 2 commits
  6. 07 Sep, 2021 1 commit
  7. 02 Sep, 2021 8 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. 27 Jul, 2021 1 commit
    • Emma Schymanski's avatar
      added MBEU scripts · 68f295a2
      Emma Schymanski authored
      Added script to create files for PubChem, plus associated SMILES badlist. Deposited necessary files on Zenodo and added mapping file. Moved out-of-date files to archive and Zenodo.
      68f295a2
  10. 24 Jul, 2021 1 commit
  11. 22 Jul, 2021 3 commits
  12. 12 Jul, 2021 1 commit
  13. 09 Jul, 2021 3 commits
  14. 02 Jul, 2021 2 commits
  15. 25 Jun, 2021 4 commits
    • Emma Schymanski's avatar
      Added S80 mappings · a9b49ade
      Emma Schymanski authored
      a9b49ade
    • Emma Schymanski's avatar
      Update .gitignore · bf67ae66
      Emma Schymanski authored
      bf67ae66
    • Todor Kondic's avatar
      pcl: eval4pub and metfrag related · 450d390c
      Todor Kondic authored
      File manifest.yaml in the input directory will now be consulted for
      metfrag path and benchmar url by read_manifest.pl .
      
      eval4pub.sh correctly transports PCL_FN_METFRAG_JAR and
      PCL_URL_ZENODO_BENCH to Rscript.
      
      Also updated READMEs where required.
      450d390c
    • Todor Kondic's avatar
      pcl: pb-lite-driver.sh: Restructure command line operation · f1225db7
      Todor Kondic authored
      The driver script `pb-lite-driver.sh` now takes the following arguments:
      
      -i <input-directory-path>
      -s stage1 -s stage2 -s ...
      -a
      where stageN is one of `cleanup`, `prepare`, `fetch_scripts_and_sources`,
      `build`, `sanity_postbuild`, `eval4pub` and `epilog`.
      
      If `-a` was given, all stages are run in the appropriate order.
      f1225db7
  16. 24 Jun, 2021 1 commit
  17. 13 Jun, 2021 2 commits