Merge pull request #92 from molssi-seamm/dev

Bugfix: yet more issues with property handling
molssi-seamm · Dec 22, 2024 · baea413 · baea413
2 parents 9b5fc21 + ca05a5c
commit baea413
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Showing 3 changed files with 11 additions and 2 deletions.
diff --git a/HISTORY.rst b/HISTORY.rst
@@ -1,6 +1,10 @@
 =======
 History
 =======
+2024.12.14 -- Bugfix: yet more issues with property handling
+    * This release ensures that types of properties are correctly handled when reading
+      SDF files.
+
 2024.12.14 -- Bugfix: more issues with property handling.
     * The types of properties were not kept when using Open Babel or RDKit, so when
       properties were reread from an SDF file the JSON properties were converted into

diff --git a/molsystem/openbabel.py b/molsystem/openbabel.py
@@ -219,11 +219,16 @@ def from_OBMol(
                             value = json.dumps(value)
                         else:
                             pass
+
+                        if not self.properties.exists(_property):
+                            self.properties.add(_property, _type=_type, units=units)
+
+                        self.properties.put(_property, value)
                     else:
                         if not self.properties.exists(key):
                             _type = value.__class__.__name__
                             self.properties.add(key, _type)
-                    self.properties.put(key, value)
+                        self.properties.put(key, value)
         return self
 
     def coordinates_from_OBMol(self, ob_mol):

diff --git a/molsystem/rdkit_.py b/molsystem/rdkit_.py
@@ -231,7 +231,7 @@ def from_RDKMol(
                         if _type == "json":
                             value = json.dumps(value)
 
-                        self.properties.put(key, value)
+                        self.properties.put(_property, value)
                     else:
                         if not self.properties.exists(key):
                             _type = value.__class__.__name__