Skip to content

Commit 0cbc8cc

Browse files
authored
Merge pull request #455 from OpenBioSim/backport_454
Backport fix from PR #454
2 parents 03c5072 + 8517f19 commit 0cbc8cc

1 file changed

Lines changed: 3 additions & 3 deletions

File tree

python/BioSimSpace/Align/_align.py

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -3103,13 +3103,13 @@ def _prune_perturbed_constraints(molecule0, molecule1, mapping):
31033103
new_mapping = {}
31043104

31053105
# Store a hydrogen element.
3106-
hydrogen = _SireMol.Element("H")
3106+
hydrogen = _SireMol.Element("H").symbol()
31073107

31083108
for idx0, idx1 in mapping.items():
31093109
atom0 = molecule0.getAtoms()[idx0]
31103110
atom1 = molecule1.getAtoms()[idx1]
3111-
elem0 = atom0._sire_object.property("element")
3112-
elem1 = atom1._sire_object.property("element")
3111+
elem0 = atom0._sire_object.property("element").symbol()
3112+
elem1 = atom1._sire_object.property("element").symbol()
31133113
elems = {elem0, elem1}
31143114

31153115
# Make sure we are not matching a hydrogen to a non-hydrogen.

0 commit comments

Comments
 (0)