From f133d2159e834f35162f7499a63823756c7008d1 Mon Sep 17 00:00:00 2001 From: Valerij Talagayev <82884038+talagayev@users.noreply.github.com> Date: Wed, 11 Dec 2024 01:57:15 +0100 Subject: [PATCH] Update mdonatello.py radius of gyration --- mdonatello/mdonatello.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/mdonatello/mdonatello.py b/mdonatello/mdonatello.py index 9815647..4a7118e 100644 --- a/mdonatello/mdonatello.py +++ b/mdonatello/mdonatello.py @@ -33,6 +33,7 @@ Stereocenters, HeavyAtoms, AllAtoms, + RadiusOfGyration, HeavyAtomsWeight, ) @@ -289,6 +290,7 @@ def update_display(self, _=None): HeavyAtoms(self.current_mol), AllAtoms(self.current_mol), HeavyAtomsWeight(self.current_mol), + RadiusOfGyration(self.current_mol), ] physiochem_html = [ HTML(str(prop)) for prop in physiochem_properties