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  5. Jan 11, 2024
    • Studer Gabriel's avatar
      scoring: min_pep_length/min_nuc_length in compare-structures action · 341783cc
      Studer Gabriel authored
      Minimum length for a chain in the target structure
      to be considered in chain mapping. The chain mapping algorithm first
      performs an all vs. all pairwise sequence alignment to identify
      "equal" chains within the target structure. We go for simple sequence
      identity there. Short sequences can be problematic as they may
      produce high sequence identity alignments by pure chance.
      
      BUT: if you're scoring peptides or short nucleotides, you
      really want to be able to reduce the default thresholds
      (pep: 10, nuc: 4)
      341783cc
  6. Nov 09, 2023
    • Studer Gabriel's avatar
      Scoring: Use consistent definition of n_max_naive parameter · d998981b
      Studer Gabriel authored
      There are two use cases for this parameter: 1) decide whether a chain
      mapping problem is actually solvable by naive enumeration and crash out if not
      2) As a decision whether one should use naive enumeration or a heuristic
      approach for chain mapping.
      
      For the latter, n_max_naive meant the number of chains in the underlying
      structure. Now its number of possible mappings for both cases.
      d998981b
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  14. May 26, 2023
    • 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
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