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  1. Jul 22, 2024
    • Studer Gabriel's avatar
      Scoring: edge cases in Scorer.transform/Scorer.rigid_transform · f739c2e7
      Studer Gabriel authored
      Use full backbone atoms (N, CA, C for peptide residues, O5', C5', C4', C3',
      O3 for nucleotide residues) if number of mapped residues is below 3.
      This has a direct impact on RMSD. The behaviour before was a random value
      as the fallback transformation in these cases was an identity matrix.
      While RMSD is still computed on CA/C3' only, we now apply the transformation
      derived from all backbone atoms.
      f739c2e7
    • Studer Gabriel's avatar
      GDT: improve optimization and handle edge cases with low number of positions · e0bc7f7b
      Studer Gabriel authored
      Optimization has been improved by sampling several window sizes. The results
      come really close to LGA (avg diff of 0.16 GDT points when evaluation all
      CASP15 TS models).
      
      In the previous implementation, an error was thrown when number of positions
      was lower than the window size parameter. Now, the window size is just set
      to the number of positions in that case and the algorithm runs through.
      Special cases of only one or two positions are handled separately to produce
      sensible output.
      e0bc7f7b
    • Xavier Robin's avatar
      eba298ce
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