Updating format of unknown geometry summaries to match other summaries

hjkgrp · Apr 26, 2024 · 60122e1 · 60122e1
1 parent 46abd16
commit 60122e1
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/molSimplify/Classes/mol3D.py b/molSimplify/Classes/mol3D.py
@@ -5739,9 +5739,10 @@ def get_geometry_type_distance(self, max_dev=1e6, close_dev=1e-2,
             #should we indicate somehow that these are unknown due to a different coordination number?
             results = {
                 "geometry": "unknown",
-                "rmsd": False,
+                "rmsd": np.NAN,
                 "summary": {},
                 "hapticity": hapt,
+		"close_rmsds": False
             }
             return results