diff --git a/actions/ost-compare-ligand-structures b/actions/ost-compare-ligand-structures index 17a16f229ea6336d4ed4b304e0a17d4de67ac20d..e892b8633aa6dded23013c6ace2bf3008316ff23 100644 --- a/actions/ost-compare-ligand-structures +++ b/actions/ost-compare-ligand-structures @@ -23,8 +23,9 @@ structures in PDB format. Polymer/oligomeric ligands (saccharides, peptides, nucleotides) are not supported. -Only minimal cleanup steps are performed (remove hydrogens, and for structures -of polymers only, remove unknown atoms and cleanup element column). +Only minimal cleanup steps are performed (remove hydrogens and deuteriums, +and for structures of polymers only, remove unknown atoms and cleanup element +column). Ligands in mmCIF and PDB files must comply with the PDB component dictionary definition, and have properly named residues and atoms, in order for @@ -299,8 +300,8 @@ def _LoadStructure(structure_path, format="auto", fault_tolerant=False): f"file {structure_path}.") # Remove hydrogens - cleaned_entity = ost.mol.CreateEntityFromView(entity.Select("ele != H"), - include_exlusive_atoms=False) + cleaned_entity = ost.mol.CreateEntityFromView(entity.Select( + "ele != H and ele != D"), include_exlusive_atoms=False) cleaned_entity.SetName(structure_path) return cleaned_entity