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Pass residue information to parmed during save #1281

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Merged
merged 1 commit into from
Nov 10, 2025
Merged

Pass residue information to parmed during save #1281

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2 changes: 1 addition & 1 deletion mbuild/conversion.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1042,7 +1042,7 @@ def save(
output_sdf.write(pybel_molecule)
output_sdf.close()
else: # ParmEd supported saver.
structure = compound.to_parmed(include_ports=include_ports)
structure = compound.to_parmed(residues=residues, include_ports=include_ports)
structure.save(filename, overwrite=overwrite, **kwargs)


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3 changes: 3 additions & 0 deletions mbuild/tests/test_compound.py
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Expand Up @@ -2265,6 +2265,9 @@ def test_from_parmed(self):
struc = pmd.load_file(get_fn("spc.pdb"))
comp.from_parmed(struc)
assert comp.children[0].name == "SPC"
comp.save("test.pdb", residues=["SPC"])
struc2 = pmd.load_file("test.pdb")
assert struc2.residues[0].name == struc.residues[0].name

@pytest.mark.skipif(not has_mdtraj, reason="MDTraj not installed")
def test_complex_from_trajectory(self):
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