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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.
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- actions/ost-compare-ligand-structures 107 additions, 105 deletionsactions/ost-compare-ligand-structures
- modules/doc/actions.rst 59 additions, 49 deletionsmodules/doc/actions.rst
- modules/mol/alg/doc/ligand_scoring.rst 6 additions, 0 deletionsmodules/mol/alg/doc/ligand_scoring.rst
- modules/mol/alg/pymod/ligand_scoring_base.py 531 additions, 263 deletionsmodules/mol/alg/pymod/ligand_scoring_base.py
- modules/mol/alg/pymod/ligand_scoring_lddtpli.py 2 additions, 3 deletionsmodules/mol/alg/pymod/ligand_scoring_lddtpli.py
- modules/mol/alg/pymod/ligand_scoring_scrmsd.py 2 additions, 3 deletionsmodules/mol/alg/pymod/ligand_scoring_scrmsd.py
- modules/mol/alg/tests/test_ligand_scoring.py 253 additions, 159 deletionsmodules/mol/alg/tests/test_ligand_scoring.py
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