diff --git a/gufe/components/proteincomponent.py b/gufe/components/proteincomponent.py index c5a94e19..bd2cd978 100644 --- a/gufe/components/proteincomponent.py +++ b/gufe/components/proteincomponent.py @@ -23,9 +23,10 @@ _BONDORDERS_OPENMM_TO_RDKIT = { - 1: BondType.SINGLE, - 2: BondType.DOUBLE, - 3: BondType.TRIPLE, + app.Single: BondType.SINGLE, 1: BondType.SINGLE, + app.Double: BondType.DOUBLE, 2: BondType.DOUBLE, + app.Triple: BondType.TRIPLE, 3: BondType.TRIPLE, + app.Aromatic: BondType.AROMATIC, None: BondType.UNSPECIFIED, } _BONDORDERS_RDKIT_TO_OPENMM = {