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  1. Nov 08, 2023
    • Studer Gabriel's avatar
      Scoring: several tweaks to simplify processing by the SWISS-MODEL web interface · a09bc32b
      Studer Gabriel authored
      - Make original structures available as attribute in mol.alg.Scorer object.
        Thats the actual input structures without Molck etc.
      - Ensure unique interface definitions by lexicographically sorting the respective
        chain name lists
      - Optionally dump additional alignment information in the compare-structures action.
        Explicitely dump residue numbers etc. of the aligned residues.
      a09bc32b
  2. Oct 31, 2023
  3. Oct 24, 2023
  4. Oct 23, 2023
  5. Aug 28, 2023
  6. Aug 23, 2023
  7. May 31, 2023
  8. May 26, 2023
    • Studer Gabriel's avatar
      Improve error handling in compare-structures · a3fa5e4a
      Studer Gabriel authored
      CAD score computation requires residue numbers in model and reference
      to match. This raises an error in the Scorer object otherwise.
      Catch this early on and raise an error specific to compare-structures
      action with instructions on how to get rid of it.
      a3fa5e4a
    • Studer Gabriel's avatar
      introduce uniquely identifiable residue/atom names · a4e9d9a7
      Studer Gabriel authored
      Mainly for reporting in the compare-structures action
      residues are reported as strings in format:
      <cname>.<rnum>.<ins_code>, atoms are reported as
      <cname>.<rnum>.<ins_code>.<aname>. This changes behaviour of
      compare-structures and ost.mol.alg.stereochemistry
      (ToJSON functions of violation info objects for the latter).
      a4e9d9a7
  9. May 25, 2023
  10. May 24, 2023
  11. May 11, 2023
  12. Mar 10, 2023
  13. Mar 09, 2023
  14. Mar 06, 2023
  15. Mar 02, 2023
  16. Apr 19, 2022
    • Studer Gabriel's avatar
      refactor Oligo lDDT scoring - BEHAVIOUR CHANGES · 96805edc
      Studer Gabriel authored
      before: Scoring was only affected by mapped chains. Penalties for additional
      chains in reference/model could be added by enabling "penalize_extra_chains"
      flag.
      now: Non-mapped chains from the reference penalize the lDDT score. Penalties
      for additional chains in model can be added by enabling "penalize_extra_chains"
      flag.
      96805edc
  17. Oct 26, 2021
  18. Feb 26, 2020
  19. Dec 16, 2019
  20. Nov 15, 2019
  21. Aug 12, 2019
  22. Apr 09, 2019
  23. Nov 22, 2018
  24. Nov 09, 2018
  25. Oct 03, 2018
  26. Sep 24, 2018
  27. Aug 14, 2018
  28. Jul 18, 2018
  29. Jul 02, 2018
  30. Jun 11, 2018
  31. Jun 05, 2018
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