diff --git a/CMakeLists.txt b/CMakeLists.txt index ee2d64d072..a04e124e97 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -137,7 +137,7 @@ set(RDK_PYTHON_OUTPUT_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/rdkit") # Config variables: set(RDKit_Year "2024") set(RDKit_Month "03") -set(RDKit_Revision "1") +set(RDKit_Revision "2") set(RDKit_RevisionModifier "") set(RDKit_ABI "1") diff --git a/Docs/Book/conf.py b/Docs/Book/conf.py index cfa8acdbf1..ef1ae8f6ef 100644 --- a/Docs/Book/conf.py +++ b/Docs/Book/conf.py @@ -54,7 +54,7 @@ # The short X.Y version. version = '2024.03' # The full version, including alpha/beta/rc tags. -release = '2024.03.1' +release = '2024.03.2' # The language for content autogenerated by Sphinx. Refer to documentation # for a list of supported languages. diff --git a/ReleaseNotes.md b/ReleaseNotes.md index 5b527113e7..580a1e7c9e 100644 --- a/ReleaseNotes.md +++ b/ReleaseNotes.md @@ -1,6 +1,4 @@ -<<<<<<< HEAD -======= -# Release_2024.09.1 +# Release_2024.03.2 (Changes relative to Release_2024.03.1) ## Acknowledgements @@ -8,27 +6,83 @@ see your contribution acknowledged with your name, please set your name in GitHub) - -## Highlights +Christoph Berg, Anna Brünisholz, Michael Cho, David Cosgrove, Andrew Dalke, +Peter Eastman, Tad Hurst, Gareth Jones, Brian Kelley, Daniel Levine, Yakov +Pechersky, Ricardo Rodriguez, Matt Swain, Paolo Tosco, Riccardo Vianello ## Backwards incompatible changes -- The SMARTS for the unbranched alkanes in the fragment descriptors has been corrected. This descriptor will now frequently return different results. - +- The SMARTS for the unbranched alkanes in the fragment descriptors has been + corrected. This descriptor will now frequently return different results. ## New Features and Enhancements: + - Added JSON parameters to MinimalLib get_(cx)?sm(ile|art)s() functions + (github pull #7194 from ptosco) + - Include macrocycles in atropisomer calculation by not sanitizing them away + (github pull #7291 from pechersky) + - C# Build Net6 library and tests using cmake + (github pull #7326 from jones-gareth) + - Add option for RASCAL to restrict atom matching to atoms of same degree + (github pull #7344 from DavidACosgrove) + - Add MolStandardize to C# wrappers + (github pull #7351 from jones-gareth) + - CDXML parser doesn't recognize any bonds + (github issue #7357 from bp-kelley) + - Allow reapplyMolBlockWedging() to restore the original wedging regardless the bond type + (github pull #7386 from rvianello) + - Add option for non-isomeric SMILES creation in the PostgreSQL cartridge + (github pull #7395 from rvianello) ## Bug Fixes: - -## Cleanup work: - -## Code removed in this release: + - Correct unbranched alkane SMARTS to match the description given + (github #7255 from levineds) + - restrict the application of 1,3- 1,5- conjugated cation normalization + (github pull #7287 from rvianello) + - DetermineBondOrders() does not assign single bonds correctly + (github issue #7299 from peastman) + - re-enable yaehmop support in DetermineBonds + (github pull #7316 from greglandrum) + - AtomPairs.Utils.NumPiElectrons fails on atoms with dative bonds + (github issue #7318 from ricrogz) + - Wedge bond from atrop error + (github pull #7321 from tadhurst-cdd) + - Remove misleading walrus operators + (github pull #7323 from mcs07) + - SaltRemover may clear computed properties even if no atoms are removed + (github issue #7327 from ricrogz) + - DetermineBondOrders() makes incorrect assumptions about valence + (github issue #7331 from peastman) + - remove some warnings with -Wextra + (github pull #7339 from greglandrum) + - Fixes problem from discussion 7317 + (github pull #7345 from DavidACosgrove) + - Trigonal Pyramid Carbon may or not have a parity depending on atom ordering + (github issue #7346 from ricrogz) + - fixes bug with overly large count_bounds + (github pull #7368 from greglandrum) + - Fix the Uncharger 'force' option w/ non-neutralizable negatively charged sites + (github pull #7382 from rvianello) + - Do not apply the normalization of conjugated cations to the oxime oxygen + (github pull #7403 from rvianello) -## Deprecated code (to be removed in a future release): +## Cleanup work: + - Code/PgSQL: Fix Pointer vs Datum (Compatibility with PG16) + (github pull #6733 from df7cb) + - switch to range-based for loops + (github pull #7278 from AnnaBruenisholz) + - Cleaner forloops, deleting of empty header file + (github pull #7320 from AnnaBruenisholz) + - Make ctest run installed tests if RDK_INSTALL_PYTHON_TESTS + (github pull #7325 from mcs07) + - cleanup RDKit::MolOps::detectBondStereochemistry + (github pull #7329 from rvianello) + - Cleanup of Code/DataStructs + (github pull #7365 from AnnaBruenisholz) + - Fixes #7378, raw docstring to escape null chars + (github pull #7379 from pechersky) + - Include header for boost::numeric_cast + (github pull #7389 from cho-m) -- AtomPairs.Utils.NumPiElectrons is deprecated in favor of Chem.GetNumPiElectrons. -AtomPairs.Utils.NumPiElectrons failed if the atom had outgoing dative bonds (see Issue #7318). ->>>>>>> 82dbf4c66 (switch to range-based for loops (#7278)) # Release_2024.03.1 (Changes relative to Release_2023.09.1)