Merge pull request #224 from OpenBioSim/fix_223

Make sure disulphide search is converted to a SelectorBond.
OpenBioSim · Dec 12, 2023 · d86dc9f · d86dc9f
2 parents 7869803 + bb6b27b
commit d86dc9f
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diff --git a/python/BioSimSpace/Parameters/_Protocol/_amber.py b/python/BioSimSpace/Parameters/_Protocol/_amber.py
@@ -725,7 +725,7 @@ def _get_disulphide_bonds(
 
         # Try searching for disulphide bonds.
         try:
-            disulphides = query(mol, property_map)
+            disulphides = query(mol, property_map).bonds()
         except:
             disulphides = []
 

diff --git a/python/BioSimSpace/Sandpit/Exscientia/Parameters/_Protocol/_amber.py b/python/BioSimSpace/Sandpit/Exscientia/Parameters/_Protocol/_amber.py
@@ -725,7 +725,7 @@ def _get_disulphide_bonds(
 
         # Try searching for disulphide bonds.
         try:
-            disulphides = query(mol, property_map)
+            disulphides = query(mol, property_map).bonds()
         except:
             disulphides = []