From d13b002d2d7fef1f976cf8ba0ae97fbb55a6c84d Mon Sep 17 00:00:00 2001
From: Niels Maeder <92509610+nmaeder@users.noreply.github.com>
Date: Wed, 24 Sep 2025 05:56:35 +0200
Subject: [PATCH] update default ET version to 2 in getExperimentalTorsions
 (#8798)

* update et version to 2

* Add comment in the release notes.
---
 .../GraphMol/ForceFieldHelpers/CrystalFF/TorsionPreferences.h | 4 ++--
 ReleaseNotes.md                                               | 2 ++
 2 files changed, 4 insertions(+), 2 deletions(-)

diff --git a/Code/GraphMol/ForceFieldHelpers/CrystalFF/TorsionPreferences.h b/Code/GraphMol/ForceFieldHelpers/CrystalFF/TorsionPreferences.h
index 562761ee0..4421d23e1 100644
--- a/Code/GraphMol/ForceFieldHelpers/CrystalFF/TorsionPreferences.h
+++ b/Code/GraphMol/ForceFieldHelpers/CrystalFF/TorsionPreferences.h
@@ -49,7 +49,7 @@ RDKIT_FORCEFIELDHELPERS_EXPORT void getExperimentalTorsions(
     const RDKit::ROMol &mol, CrystalFFDetails &details,
     bool useExpTorsions = false, bool useSmallRingTorsions = false,
     bool useMacrocycleTorsions = false, bool useBasicKnowledge = false,
-    unsigned int version = 1, bool verbose = false);
+    unsigned int version = 2, bool verbose = false);
 
 //! \overload
 RDKIT_FORCEFIELDHELPERS_EXPORT void getExperimentalTorsions(
@@ -58,7 +58,7 @@ RDKIT_FORCEFIELDHELPERS_EXPORT void getExperimentalTorsions(
                            const ExpTorsionAngle *>> &torsionBonds,
     bool useExpTorsions = false, bool useSmallRingTorsions = false,
     bool useMacrocycleTorsions = false, bool useBasicKnowledge = false,
-    unsigned int version = 1, bool verbose = false);
+    unsigned int version = 2, bool verbose = false);
 
 }  // namespace CrystalFF
 }  // namespace ForceFields
diff --git a/ReleaseNotes.md b/ReleaseNotes.md
index 04383f709..52a8b7744 100644
--- a/ReleaseNotes.md
+++ b/ReleaseNotes.md
@@ -13,6 +13,8 @@ GitHub)
   atom ranks.
 - 2D coordinate generation may produce different results for some molecules due
   to a change in the way the atom ordering is computed in the depiction code.
+- Default ET-version in `ForceFields::CrystalFF::getExperimentalTorsions()` is
+  changed from 1 to 2.
 
 
 ## New Features and Enhancements: