From fc023c1c6d387cbda654967f97860d3cf95a8be2 Mon Sep 17 00:00:00 2001 From: chrisjonesbsu Date: Wed, 18 Oct 2023 18:12:44 -0600 Subject: [PATCH] update keys of bond order dict --- mbuild/conversion.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/mbuild/conversion.py b/mbuild/conversion.py index f29805d7c..13deb15c0 100644 --- a/mbuild/conversion.py +++ b/mbuild/conversion.py @@ -1782,11 +1782,11 @@ def to_rdkit(compound): p_dict = {particle: i for i, particle in enumerate(compound.particles())} bo_dict = { - 1.0: Chem.BondType.SINGLE, - 2.0: Chem.BondType.DOUBLE, - 3.0: Chem.BondType.TRIPLE, - 1.5: Chem.BondType.AROMATIC, - 0.0: Chem.BondType.UNSPECIFIED, + "single": Chem.BondType.SINGLE, + "double": Chem.BondType.DOUBLE, + "triple": Chem.BondType.TRIPLE, + "aromatic": Chem.BondType.AROMATIC, + "unspecified": Chem.BondType.UNSPECIFIED, "default": Chem.BondType.SINGLE, }