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  1. Feb 17, 2025
  2. Dec 13, 2024
  3. Dec 10, 2024
    • 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
  4. Oct 21, 2024
  5. Oct 17, 2024
  6. Oct 15, 2024
  7. Oct 02, 2024
  8. Oct 01, 2024
  9. Sep 17, 2024
  10. Sep 16, 2024
  11. Sep 13, 2024
  12. Sep 10, 2024
    • Studer Gabriel's avatar
      ICS/IPS: Optionally compute on trimmed model · a1872fae
      Studer Gabriel authored
      That means: apply chain mapping and then remove all model residues
      for which there is no target counterpart. We therefore remove
      model contacts for which we simply have no experimental evidence.
      a1872fae
  13. Sep 04, 2024
  14. Aug 28, 2024
  15. Aug 27, 2024
  16. Aug 21, 2024
  17. Aug 20, 2024
  18. Aug 19, 2024
  19. Aug 09, 2024
    • Studer Gabriel's avatar
      chain mapping: reduce likelihood of grouping dissimilar sequences together · fe259ddf
      Studer Gabriel authored
      In principle one can have the following alignment:
      
      XXXXXXXXXXA--------
      ----------AYYYYYYYY
      
      It has a 100% sequence identity! The previously implemented logic of gap
      thresholds was also not very helpfil to filter out these cases as it
      operated on fraction of gaps between first and last aligned column in
      the alignment. That's 0.0 and thus perfect.
      
      This commit simplifies this logic and simply checks for a sequence identity
      threshold and a minimum number of aligned columns when grouping sequences
      together. This should make grouping these cases together very unlikely.
      fe259ddf
    • Studer Gabriel's avatar
      scoring: Log update · 4c30c576
      Studer Gabriel authored
      4c30c576
    • Studer Gabriel's avatar
      scoring: force peptide/nucleotide connectivity based on residue numbers · 79df8803
      Studer Gabriel authored
      If residue number alignments are enabled, one can assume that two
      consecutive residues in terms of residue numbers are connected.
      The conop Processor does not necessarily connect them if the bond
      is considered unfeasible. This gives inaccurate results in
      subsequent stereochemistry checks.
      This change forces these connections if and only if resnum_alignments
      are enabled
      79df8803
  20. Aug 08, 2024
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