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  1. Sep 16, 2024
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    • Studer Gabriel's avatar
      ICS/IPS: Optionally compute on trimmed model · a1872fae
      Studer Gabriel authored
      That means: apply chain mapping and then remove all model residues
      for which there is no target counterpart. We therefore remove
      model contacts for which we simply have no experimental evidence.
      a1872fae
  4. Sep 06, 2024
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  18. 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
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