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  1. Mar 24, 2023
    • Xavier Robin's avatar
      28db461a
    • Studer Gabriel's avatar
      Correctly read/write CONECT in PDB files - Thanks Simon Sun · d0f67460
      Studer Gabriel authored
      Simon found issues when reading and writing CONECT statements
      in PDB io and provided code to fix it. yay
      
      Reading: OpenStructure did not read CONECT statements at all. By default,
      it still doesnt. Many PDB files out there don't provide these
      statements and we really don't want to rely on them. We rather want
      to assign connectivity based on the chemical component dictionary from
      the PDB. However, a valid use case are novel compounds that are not
      in the component dictionary. Reading connect statements can now be
      enabled in the pdb reader through the IOProfile. This may give issues
      in processing after reading. OpenStructure implements processors that
      are responsible for connectivity. Now that we build some of the
      connectivity already at the reading stage, this might cause trouble.
      To remedy most of the nightmares that can come out of that, the
      processors can now optionally skip connectivities between Hetatoms.
      
      Writing: That was a plain bug when writing CONECT statements for
      bond orders > 1.
      d0f67460
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