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  • Studer Gabriel's avatar
    5cfda76c
    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
    History
    ligand scoring: refactoring of input processing
    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.