From 5448de192adbbc0771a16ed0eb1521f0b990a97e Mon Sep 17 00:00:00 2001
From: KenTakaba <31658574+kntkb@users.noreply.github.com>
Date: Tue, 11 Jul 2023 16:03:26 -0400
Subject: [PATCH] add comment to why some input features were commented out
 (#163)
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Co-authored-by: Iván Pulido <2949729+ijpulidos@users.noreply.github.com>
---
 espaloma/graphs/utils/read_homogeneous_graph.py | 4 ++++
 1 file changed, 4 insertions(+)

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(),