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schwede
openstructure
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de75ff1d
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de75ff1d
authored
1 year ago
by
Xavier Robin
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fix: SCHWED-6070 cleanup Deuteriums too
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3341779f
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actions/ost-compare-ligand-structures
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de75ff1d
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@@ -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
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@@ -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
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