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fix for new pdb2pqr
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moleculekit/tools/preparation.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -266,7 +266,7 @@ def _pdb2pqr(
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pdblist = drop_water_func(pdblist)
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biomolecule, definition, ligand = setup_molecule(pdblist, definition, ligand)
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biomolecule.set_termini(neutraln, neutralc)
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biomolecule.set_termini(neutraln=neutraln, neutralc=neutralc)
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biomolecule.update_bonds()
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if clean:
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return None, None, biomolecule

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