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  1. Feb 01, 2024
  2. Jan 31, 2024
  3. Jan 29, 2024
    • Studer Gabriel's avatar
      mmcif writer: Derive info on chemical components from compound library · 9146eff8
      Studer Gabriel authored
      previously this was done with residue ChemClasses. This is set by the
      compound library anyways during processing when loading a structure.
      The problem: when we suddenly need info on chemical components for stuff
      that is in the SEQRES but nowhere resolved in the structure. I really
      tried hard to avoid the requirement for the compound library in mmcif
      writing but there seems no way around.
      9146eff8
  4. Jan 25, 2024
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  11. Jan 11, 2024
    • Studer Gabriel's avatar
      mmcif writer: doc update · e7ee2d34
      Studer Gabriel authored
      e7ee2d34
    • 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
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