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  1. Dec 23, 2024
  2. Oct 25, 2024
  3. Jul 04, 2024
  4. Jul 02, 2024
  5. Feb 13, 2024
  6. Dec 11, 2023
    • Studer Gabriel's avatar
      fix unit test · 925d6b9a
      Studer Gabriel authored
      pm3_argparse explicitely checks for expected output. That output may
      differ for different argparse versions. The fix reduces the checks
      to certain key elements.
      925d6b9a
  7. Dec 08, 2023
  8. Dec 04, 2023
  9. Nov 29, 2023
  10. Nov 16, 2023
  11. Oct 30, 2023
    • Studer Gabriel's avatar
      Update version to 3.4.0 · c11e3e67
      Studer Gabriel authored
      c11e3e67
    • Studer Gabriel's avatar
      update CHANGELOG · db39fdcf
      Studer Gabriel authored
      db39fdcf
    • Studer Gabriel's avatar
      FSStructureServer: alternative access functionality · f8fc94c7
      Studer Gabriel authored
      Access OMF object by pos, length and chunk data - expert use only.
      Background for this development is a request by Andrew. He likes the idea
      of keeping AFDB outside Mongo in big data blobs. However, for each uniprot
      AC it's OK to store a couple of numbers => the numbers that are stored in
      the indexing mechanism of FSStructure server (pos, length, chunk). This can
      be quickly changed in case of an update without massive data shuffling.
      Accessing an OMF object from a cold data blob then requires to open the
      memory mapped data and ask the OS to jump to a certain location in that
      data blob. This avoids loading the whole indexing data if only a single
      structure needs to be loaded.
      f8fc94c7
  12. Oct 04, 2023
    • Studer Gabriel's avatar
      Change bond length/angle parameters for sidechain and backbone construction · d760933d
      Studer Gabriel authored
      Sidechains and BackboneLists now use bond length and angle parameters that are
      extracted from a non-redundant set of high resolution X-ray structures.
      IC data from CHARMM36 was used before. The new parameters slightly improve
      sidechain modelling accuracy.
      d760933d
    • Studer Gabriel's avatar
      unittest update · f3ec5c94
      Studer Gabriel authored
      Modelling unit tests used a custom compound library. This compound
      library can't be loaded with latest OST anymore. It's safe to assume
      that the compound library which is required by ProMod3 does the job.
      f3ec5c94
    • Studer Gabriel's avatar
      unit test update · 9fb0fd71
      Studer Gabriel authored
      changes in OpenStructure CompoundLib required rebuild of existing dummy
      compoundlib
      9fb0fd71
  13. Jul 06, 2023
  14. Jun 20, 2023
  15. Jun 06, 2023
  16. May 15, 2023
  17. May 04, 2023
    • Studer Gabriel's avatar
      SCHWED-5908 Fixes for updated ProMod3 Singularity image · e7975e4d
      Studer Gabriel authored
      The following issues were observed:
      - warning about non-writable directory which was set as IPYTHONDIR env var
        Not very surprising, it's a directory that lives in container space...
      - stale kernels
        I didn't investigate that one properly. It had something to do with bending
        around all Jupyter/IPython relevant directories to custom set directories
        in the image. Reason for doing that is potential Python modules that reside
        in user home of the host that get imported in the container. I removed the
        bending around with the full knowledge that the described problem may occur.
      - version updates
        Some changes related to different Python versions between old base image
        (Ubuntu 20.04) and the new one (Ubuntu 22.04).
      e7975e4d
  18. Apr 24, 2023
  19. Apr 20, 2023
  20. Mar 28, 2023
  21. Mar 12, 2023
    • Studer Gabriel's avatar
      Update Motif Finder · 0cac598d
      Studer Gabriel authored
      The Motif finder algorithm was designed to have a database of small motifs
      and search them in one target structure. Needs some changes for the use case
      of lots of larger structures in which we want to find 1 Motif.
      0cac598d
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