Skip to content
Snippets Groups Projects
Commit 5cfda76c authored by Studer Gabriel's avatar Studer Gabriel
Browse files

ligand scoring: refactoring of input processing

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.
parent 3cd4b8be
No related branches found
No related tags found
No related merge requests found
Loading
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment