From 70ed641accdf3de26bf14b07c7e91f6dc6009ef8 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Sat, 23 Jan 2021 14:13:09 -0500 Subject: [PATCH] added `e` to negative_charged list in make sample molecule --- rmgpy/molecule/group.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/rmgpy/molecule/group.py b/rmgpy/molecule/group.py index 0b0c5bdb9c..729191804c 100644 --- a/rmgpy/molecule/group.py +++ b/rmgpy/molecule/group.py @@ -2766,7 +2766,8 @@ def make_sample_molecule(self): 'O2sc', 'O4sc', 'O4dc', 'O4tc', 'P5sc', 'P5dc', 'P5ddc', 'P5tc', 'P5b', 'S2sc', 'S4sc', 'S4dc', 'S4tdc', 'S6sc', 'S6dc', 'S6tdc'] - negative_charged = ['C2sc', 'C2dc', 'C2tc', + negative_charged = ['e', + 'C2sc', 'C2dc', 'C2tc', 'N0sc', 'N1sc', 'N1dc', 'N5dddc', 'O0sc', 'P0sc', 'P1sc', 'P1dc', 'P5sc',