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    • Studer Gabriel's avatar
      ligand scoring: refactoring of input processing · 5cfda76c
      Studer Gabriel authored
      Key differences:
       - LigandScorer does not automatically extract non-polymer ligands
         anymore, ligand extraction must happen externally
       - LigandScorer performs cleanup of receptor structure 1) removal of
         hydrogens 2) removal of residues for which there is no entry in
         the PDB component dictionary 3) removal of residues that are not
         peptide linking or nucleotide linking according to PDB component
         dictionary 4) removal of atoms that are not defined for the
         respective entry in the PDB component dictionary.
       - Cleanup is Logged and available as output
       - compare-ligand-structures action does not support automatic
         extraction of ligands from PDB structures anymore. This feature
         still works if structures are provided as mmCIF.
       - compare-ligand-structures action adds receptor structure cleanup
         logs and input parameter in json output to improve
         reproducibility of results.
      5cfda76c
    • Studer Gabriel's avatar
      3cd4b8be
    • Studer Gabriel's avatar
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