diff --git a/espaloma/graphs/utils/read_homogeneous_graph.py b/espaloma/graphs/utils/read_homogeneous_graph.py index 79c5efac..3b89f41a 100644 --- a/espaloma/graphs/utils/read_homogeneous_graph.py +++ b/espaloma/graphs/utils/read_homogeneous_graph.py @@ -39,6 +39,8 @@ def fp_oe(atom): torch.tensor( [ atom.GetDegree(), + # Note: Discard resonance-variant features + # Issue related to https://github.com/choderalab/espaloma_charge/issues/18 # atom.GetValence(), # atom.GetExplicitValence(), # atom.GetFormalCharge(), @@ -93,6 +95,8 @@ def fp_rdkit(atom): torch.tensor( [ atom.GetTotalDegree(), + # Note: Discard resonance-variant features + # Issue related to https://github.com/choderalab/espaloma_charge/issues/18 # atom.GetTotalValence(), # atom.GetExplicitValence(), # atom.GetFormalCharge(),