add comment to why some input features were commented out (#163)

Co-authored-by: Iván Pulido <2949729+ijpulidos@users.noreply.github.com>
choderalab · Jul 11, 2023 · 5448de1 · 5448de1
1 parent 902234c
commit 5448de1
Showing 1 changed file with 4 additions and 0 deletions.
diff --git 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(),