1. 14 Sep, 2020 1 commit
  2. 27 Apr, 2020 1 commit
  3. 18 Apr, 2020 1 commit
  4. 16 Apr, 2020 1 commit
  5. 14 Apr, 2020 3 commits
  6. 16 Mar, 2020 1 commit
  7. 04 Feb, 2020 1 commit
  8. 03 Jan, 2020 1 commit
  9. 26 Dec, 2019 4 commits
  10. 07 Nov, 2019 1 commit
  11. 06 Nov, 2019 1 commit
  12. 04 Nov, 2019 1 commit
    • Hervé  MENAGER's avatar
      add style checks and black formatting checks to CI · e0cd6c6c
      Hervé MENAGER authored
      basically, this adds:
      - a CI step to run flake8, _including_ the black plugin to check
        whether or not files need black reformatting
      - add flake8 and black to dependencies
      - reformat files and correct style so that current code passes
      e0cd6c6c
  13. 23 Oct, 2019 1 commit
  14. 16 Oct, 2019 1 commit
  15. 14 Oct, 2019 1 commit
  16. 19 Sep, 2019 2 commits
  17. 01 Aug, 2019 1 commit
  18. 27 Jul, 2019 2 commits
  19. 21 Jul, 2019 1 commit
  20. 17 Jul, 2019 3 commits
    • Hervé  MENAGER's avatar
      minor typo correction in test name · 8bbf8a75
      Hervé MENAGER authored
      8bbf8a75
    • Hervé  MENAGER's avatar
      adjust test of convert_iupac_to_smiles_and_inchi web service · 96c5a741
      Hervé MENAGER authored
      the format of the returned json has slightly changed, see below, therefore
      we are now testing the values returned in the json
      
      before:
      
      ```json
      {
        'inchi': 'InChI=1/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3',
        'smiles': '[N+](=O)([O-])C1=C(C)C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]',
        'stdinchi': 'InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3',
        'stdinchikey': 'SPSSULHKWOKEEL-UHFFFAOYSA-N'
      }
      ```
      
      after:
      
      ```json
      {
        'inchi': 'InChI=1/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3',
        'smiles': '[N+](=O)([O-])C1=C(C)C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]',
        'status': 'SUCCESS',
        'stdinchi': 'InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3',
        'stdinchikey': 'SPSSULHKWOKEEL-UHFFFAOYSA-N'
      }
      ```
      96c5a741
    • Hervé  MENAGER's avatar
      50d0e941
  21. 02 Jul, 2019 1 commit
  22. 01 Jul, 2019 2 commits
  23. 05 Jun, 2019 1 commit
  24. 25 Feb, 2019 7 commits