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  1. Jul 02, 2024
  2. Jul 01, 2024
  3. Jun 28, 2024
  4. Jun 27, 2024
  5. Jun 26, 2024
  6. Jun 25, 2024
    • Studer Gabriel's avatar
      chain mapping: Use lDDT for mappings involving nucleotides - introduces optimized bb lDDT · 014ebc2e
      Studer Gabriel authored
      QS-score which is used as default target function for chain mappings.
      However, thats protein specific. As soon as nucleotides are involved,
      lDDT with an increased inclusion radius of 30A is now used
      in ChainMapper.GetMapping.
      
      It was a bit embarassing that lDDT mappings were about an order of
      magnitude slower than QS-score mappings. A specialized backbone only
      lDDT has therefore been introduced that uses matrix operations.
      This is not a replacement of the lDDTScorer. But it doesnt need to
      produce per-residue scores and doesn't need to deal with symmetries
      etc.
      014ebc2e
  7. Jun 21, 2024
  8. Jun 20, 2024
    • Studer Gabriel's avatar
      SCHWED-6339: segfault for editor.Connect for large polymers · 3ca3055c
      Studer Gabriel authored
      The trace directionality for the internal coordinate system was
      established in a recursive fashion. This likely caused filling up
      stack memory for very large polymers with large recursive depth.
      The fix implements the same functionality in a non-recursive
      fashion.
      3ca3055c
    • Studer Gabriel's avatar
      SCHWED-6298: QS-score for two monomers is defined as 1.0 · 8984d76f
      Studer Gabriel authored
      They have the exact same quaternary structure in the end... This definition
      has been generalized to: if there are no contacts observed, QS-score is 1.0
      if the scored structures have the same stoichiometry, 0.0 otherwise.
      This becomes a bit more abstract for higher order complexes but in principle
      they still have the exact same quaternary structure if they match in
      stoichiometry but have no single contact.
      8984d76f
  9. Jun 19, 2024
    • Studer Gabriel's avatar
      Return None in case of no contacts in QS-score · 0665a173
      Studer Gabriel authored
      The score is simply not valid and returning 0.0 as done before is incorrect.
      Delegates further treatment of the problem to the caller which might want to
      say: if both structures are monomer, I still give it a value of 1. Or, to
      extend that definition, if I reproduced the correct stoichiometry, I still
      give it a value of 1.
      0665a173
  10. Jun 18, 2024
  11. Jun 12, 2024
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