From 2ec03e7a3139553676a44bd4278f4071ea7a9da6 Mon Sep 17 00:00:00 2001 From: greg landrum Date: Thu, 8 Feb 2024 07:01:06 +0100 Subject: [PATCH] final release prep --- CMakeLists.txt | 2 +- Docs/Book/conf.py | 2 +- ReleaseNotes.md | 69 +++++++++++++++++++++++++++++++++++++++++++++++ 3 files changed, 71 insertions(+), 2 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index d0b24506f1..c26e3f4d59 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 "2023") set(RDKit_Month "09") -set(RDKit_Revision "4") +set(RDKit_Revision "5") set(RDKit_RevisionModifier "") set(RDKit_ABI "1") diff --git a/Docs/Book/conf.py b/Docs/Book/conf.py index 6175001e07..0c71274455 100644 --- a/Docs/Book/conf.py +++ b/Docs/Book/conf.py @@ -54,7 +54,7 @@ # The short X.Y version. version = '2023.09' # The full version, including alpha/beta/rc tags. -release = '2023.09.4' +release = '2023.09.5' # 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 c607752614..71eb5d588e 100644 --- a/ReleaseNotes.md +++ b/ReleaseNotes.md @@ -1,3 +1,72 @@ +# Release_2023.09.5 +(Changes relative to Release_2023.09.4) + +## Acknowledgements +(Note: I'm no longer attempting to manually curate names. If you would like to +see your contribution acknowledged with your name, please set your name in +GitHub) + +Christopher Von Bargen, Jonathan Bisson, James Davidson, Hussein Faara, +Christoph Hillisch, Gareth Jones, Kevin Keating, Brian Kelley, Joos Kiener, +Marta Pasquini, Patrick Penner, Ricardo Rodriguez-Schmidt, Nate Russell, +Riccardo Vianello + + +## New Features and Enhancements: + - add more error checking to substance groups + (github issue #5923 from greglandrum) + - Allow sanitization to be disabled in PandasTools.LoadSDF + (github issue #7019 from christophhillisch) + - Add Atom::hasValenceViolation (Take 2) + (github pull #7030 from cdvonbargen) + - Please consider exposing maxBondMatchPairs param in rdRascalMCES.RascalOptions() + (github issue #7054 from nate-russell) + - expose EmbedParameters::coordMap to Python + (github pull #7086 from greglandrum) + - Add a 'force' option to MolStandardizer::Uncharger + (github pull #7088 from rvianello) + - support sanitization of reaction product templates + (github pull #7095 from greglandrum) + - Compatibility with pathlib.Path + (github pull #7100 from PatrickPenner) + - Add option to sanitize reaction components like molecules + (github issue #7108 from MartaPasquini) + +## Bug Fixes: + - Query Features: Different input format leads to a different molecule + (github issue #6349 from kienerj) + - Unexpected non-matching ElementGraph hashes + (github issue #6472 from jepdavidson) + - PositionVariationOp::getVariationCounts() does unnecessary copies of vectors + (github issue #6906 from whosayn) + - "Inconsistent state" when manually sanitizing and assigning stereo when using the new stereo algorithm + (github issue #7023 from ricrogz) + - Spacing bug in compute2DCoordsForReaction + (github issue #7028 from KevKeating) + - Middle line in triple bond drawn to incorrect point when a wedged bond is present + (github issue #7036 from greglandrum) + - CSharp Wrapper ExtendedQueryMol Read Access Violation + (github issue #7069 from jones-gareth) + - Sanitizing and assigning stereo twice can change bond stereo with new stereo + (github issue #7076 from ricrogz) + - testConrec.cpp:130 fails on ARM64 + (github issue #7083 from bjonnh-work) + - Quaternary nitrogens with hydrogens are not a candidate for stereo + (github issue #7115 from bp-kelley) + - ReplaceBond may cause valence issues in specific edge cases + (github issue #7128 from ricrogz) + +## Cleanup work: + - fix GCC 13.2 warnings about redundant move in return statement + (github pull #7029 from rvianello) + - fix check of python version when updating Filters.cpp + (github pull #7035 from rvianello) + - fix several warnings originating from the swig wrappers + (github pull #7063 from rvianello) + - lock the versions of a bunch of stuff used in the CI builds + (github pull #7082 from greglandrum) + + # Release_2023.09.4 (Changes relative to Release_2023.09.3)