diff --git a/isicle/md.py b/isicle/md.py index 0ee3bf6..7afd0fd 100644 --- 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): """