Update rdkit etkdgv3 to default use small ring torsion, too

pnnl · Apr 19, 2024 · a56a713 · a56a713
1 parent a30b12b
commit a56a713
Showing 1 changed file with 3 additions and 1 deletion.
diff --git a/isicle/md.py b/isicle/md.py
@@ -600,12 +600,14 @@ def _configure_etkdg2(self):
         """
         self.params = rdDistGeom.ETKDGv2()
 
-    def _configure_etkdg3(self):
+    def _configure_etkdg3(self, variant=True):
         """
         Set parameters for ETKDG conformer generation, based on work by Riniker and Landrum.
         Version 3: Updated sampling small rings AND macrocycles
         """
         self.params = rdDistGeom.ETKDGv3()
+        if variant is True:
+            self.params.useSmallRingTorsions = True
 
     def _configure_etkdg3_variant(self):
         """