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: