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  1. Feb 06, 2024
  2. Feb 05, 2024
  3. Feb 04, 2024
  4. Feb 03, 2024
    • Studer Gabriel's avatar
      mmcif writer: refactor providing MMCifWriterEntity · dd3c4f5a
      Studer Gabriel authored
      For predictable behaviour, providing MMCifWriterEntity objects has
      the following restrictions now:
      
      - Only allow MMCifWriterEntity of type polymer
      - All chains in ent that are of type polymer must be assigned
        to exactly one of these entity_info objects and must match the SEQRES
        (MMCifWriterEntity::mon_ids)
      - All chain names that are assigned to entity_info must be valid chains
        in ent
      dd3c4f5a
  5. Feb 02, 2024
  6. Feb 01, 2024
  7. Jan 31, 2024
  8. 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
  9. Jan 25, 2024
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