From 5384de3c8607cd6289c1cb0afbd0a3cf66424e76 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 25 Jan 2021 14:28:25 -0500 Subject: [PATCH] added `Xv` to `Xo` decrement_bond atomtypes --- rmgpy/molecule/atomtype.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rmgpy/molecule/atomtype.py b/rmgpy/molecule/atomtype.py index 25a422e2ed..4f50ed7159 100644 --- a/rmgpy/molecule/atomtype.py +++ b/rmgpy/molecule/atomtype.py @@ -642,7 +642,7 @@ def get_features(self): ATOMTYPES['X'].set_actions(increment_bond=['X'], decrement_bond=['X'], form_bond=['X'], break_bond=['X'], increment_radical=[], decrement_radical=[], increment_lone_pair=[], decrement_lone_pair=[], increment_charge=[], decrement_charge=[]) ATOMTYPES['Xv'].set_actions(increment_bond=[], decrement_bond=[], form_bond=['Xo'], break_bond=[], increment_radical=[], decrement_radical=[], increment_lone_pair=[], decrement_lone_pair=[], increment_charge=[], decrement_charge=[]) -ATOMTYPES['Xo'].set_actions(increment_bond=['Xo'], decrement_bond=['Xo'], form_bond=[], break_bond=['Xv'], increment_radical=[], decrement_radical=[], increment_lone_pair=[], decrement_lone_pair=[], increment_charge=[], decrement_charge=[]) +ATOMTYPES['Xo'].set_actions(increment_bond=['Xo'], decrement_bond=['Xo','Xv'], form_bond=[], break_bond=['Xv'], increment_radical=[], decrement_radical=[], increment_lone_pair=[], decrement_lone_pair=[], increment_charge=[], decrement_charge=[]) ATOMTYPES['R'].set_actions(increment_bond=['R'], decrement_bond=['R'], form_bond=['R'], break_bond=['R'], increment_radical=['R'], decrement_radical=['R'], increment_lone_pair=['R'], decrement_lone_pair=['R'], increment_charge=['R'], decrement_charge=['R']) ATOMTYPES['R!H'].set_actions(increment_bond=['R!H'], decrement_bond=['R!H'], form_bond=['R!H'], break_bond=['R!H'], increment_radical=['R!H'], decrement_radical=['R!H'], increment_lone_pair=['R!H'], decrement_lone_pair=['R!H'], increment_charge=['R!H'], decrement_charge=['R!H'])