From 66787fe60403de696d292b3c1877539aba041b1b Mon Sep 17 00:00:00 2001 From: Greg Landrum Date: Sun, 5 Oct 2025 09:23:33 +0200 Subject: [PATCH] new release prep (#8848) --- CMakeLists.txt | 6 ++-- Docs/Book/conf.py | 6 ++-- ReleaseNotes.md | 73 ++++++++++++++++++++++++++++++++++++++--------- 3 files changed, 65 insertions(+), 20 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index b2d5661cb..0b8a4d768 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -151,10 +151,10 @@ set(RDK_PYTHON_OUTPUT_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/rdkit") #------- # Config variables: -set(RDKit_Year "2025") -set(RDKit_Month "09") +set(RDKit_Year "2026") +set(RDKit_Month "03") set(RDKit_Revision "1") -set(RDKit_RevisionModifier "b1") +set(RDKit_RevisionModifier "pre") set(RDKit_ABI "1") # we need an integer version of the month later, so remove the zero padding diff --git a/Docs/Book/conf.py b/Docs/Book/conf.py index e2ada2ada..c04eb809d 100644 --- a/Docs/Book/conf.py +++ b/Docs/Book/conf.py @@ -45,16 +45,16 @@ master_doc = 'index' # General information about the project. project = u'The RDKit' -copyright = u'2025, Greg Landrum and other RDKit contributors' +copyright = u'2026, Greg Landrum and other RDKit contributors' # The version info for the project you're documenting, acts as replacement for # |version| and |release|, also used in various other places throughout the # built documents. # # The short X.Y version. -version = '2025.09' +version = '2026.03' # The full version, including alpha/beta/rc tags. -release = '2025.09.1b1' +release = '2026.03.1pre' # 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 dd31c0185..aa4cd2f74 100644 --- a/ReleaseNotes.md +++ b/ReleaseNotes.md @@ -1,4 +1,27 @@ -# Release_2025.09.1b1 +# Release_2026.03.1 +(Changes relative to Release_2025.09.1) + +## 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) + +## Highlights + +## Backwards incompatible changes: + +## New Features and Enhancements: + +## Bug Fixes: + +## Cleanup work: + +## Code removed in this release: + +## Deprecated code (to be removed in a future release): + + +# Release_2025.09.1 (Changes relative to Release_2025.03.1) ## Acknowledgements @@ -6,17 +29,21 @@ see your contribution acknowledged with your name, please set your name in GitHub) -Jakub Adamczyk, Chris Von Bargen, Jason Biggs, Anna Brünisholz, Kevin Boyd, -Filip Chmielewski, Michael Cho, Brian Cole, David Cosgrove, Nia Dickson, Maria -Dolotova, Genevieve Evans, Hussein Faara, Noah Herrington, Tad Hurst, Eisuke -Kawashima, Kevin Keating, Brian Kelley, Jakub Klinkovský, Patrick Kunzmann, -Niels Maeder, Mark Mackey, Jeremy Monat, Dan Nealschneider, Axel Pahl, Yakov -Pechersky, Shashir Reddy, Vandan Revanur, Ricardo Rodriguez, Paul Thiessen, -Caleb Thomas, Paolo Tosco, Inwan Yoo, badisa, dehaenw, dpdoughe, getuem, -InvincibleZZH, jdavies-nurix, Kacper-Kozubowski, paconius, rwalroth, Saul, -Stephen, yuri@FreeBSD +Jakub Adamczyk, Chris Von Bargen, Jason Biggs, Joshua Black, J.B. Brown, Anna +Brünisholz, Kevin Boyd, Filip Chmielewski, Michael Cho, Brian Cole, David +Cosgrove, Nia Dickson, Maria Dolotova, Genevieve Evans, Hussein Faara, Eloy +Félix, Peter Gedeck, Noah Herrington, Tad Hurst, Eisuke Kawashima, Kevin +Keating, Brian Kelley, Jakub Klinkovský, Patrick Kunzmann, Niels Maeder, Mark +Mackey, Jeremy Monat, Dan Nealschneider, Axel Pahl, Yakov Pechersky, Rachael +Pirie, Shashir Reddy, Vandan Revanur, Ricardo Rodriguez, Eric Taw, Paul +Thiessen, Caleb Thomas, Paolo Tosco, Inwan Yoo, badisa, dehaenw, dpdoughe, +getuem, InvincibleZZH, jdavies-nurix, Kacper-Kozubowski, paconius, rwalroth, +Saul, Stephen, yuri@FreeBSD ## Highlights +- We have added a parser for the self-contained sequence representation (SCSR) file format. +- There is an updated parser for the CDXML file format and a new parser for CDX files +- Multiple improvements to the shape-based alignment code have been made. ## Backwards incompatible changes: - atom maps on dummy atoms are now always used in the calculation of canonical @@ -121,8 +148,8 @@ Stephen, yuri@FreeBSD (github pull #8688 from ricrogz) - Assign COST=100 to PgSQL functions during CREATE FUNCTION rather than leaving unspecified (github issue #8711 from dpdoughe) - - Create a function to extract some specified atoms from a ROMol as a new ROMol by creating new graph - (github issue #8742 from whosayn) + - DCLV updates + (github pull #8756 from RPirie96) - Document Options in RGroupDcompose and other minor docs fixes (github pull #8757 from badisa) - Fix non matchine if(x) end(x) statement @@ -133,10 +160,16 @@ Stephen, yuri@FreeBSD (github pull #8783 from ptosco) - Render all ROMol objects as images during export using PandasTools.SaveXlsxFromFrame (github issue #8793 from NoahHerrington) - - allow custom shape points - (github pull #8799 from greglandrum) - update default ET version to 2 in getExperimentalTorsions (github pull #8798 from nmaeder) + - allow custom shape points + (github pull #8799 from greglandrum) + - Stop External/rapidjson-1.1.0 and Code/RDGeneral going to ${CMAKE_SOURCE_DIR} + (github issue #8809 from jblack-mestre) + - Return draw coords + (github pull #8815 from ptosco) + - Patch RapidJSON to make sure it builds on all platforms + (github pull #8818 from ptosco) ## Bug Fixes: - MHFP package error: all Bulk functions fail to execute in Python @@ -203,6 +236,8 @@ Stephen, yuri@FreeBSD (github issue #8525 from mark-mackey-cresset) - Chem.GetMolFrags Destroys Stereogroups containing only bonds (github issue #8527 from paconius) + - Mol.GetDoubleProp() fails if any spaces in tag value + (github issue #8546 from jbbrownlsi) - SynthonSpaceSearch bad chiral atom count (github issue #8549 from DavidACosgrove) - allow nested parentheses in tokens @@ -241,6 +276,9 @@ Stephen, yuri@FreeBSD (github issue #8655 from greglandrum) - Incorrect MolHash when generating CXSMILES without enhanced stereo (github issue #8656 from greglandrum) + - Inconsistent default settings for Morgan atom invariant generator + (github issue #8633 from gedeck) + - No Python class registered for C++ class ForceFields::PyForceField - Canonical smiles can't be kekulized by MolFromSmiles (github issue #8670 from shashir) - Fix parse error messages for bad characters @@ -263,12 +301,19 @@ Stephen, yuri@FreeBSD (github pull #8731 from greglandrum) - patch a memory allocation problem in the pubchem shape code (github pull #8733 from greglandrum) + (github issue #8754 from tawe141) + - segmentation fault when parsing USPTO downloaded CDX file + (github issue #8761 from eloyfelix) - Avoid code duplication through a templated function and improve JSON parsing of Boolean flags (github pull #8773 from ptosco) - Make InteractiveRenderer error reporting more robust and code cleanup (github pull #8774 from ptosco) - Integer-valued list properties are not available from Python (github issue #8777 from greglandrum) + - EXCEEDED_TIMEOUT field in `EmbedFailureCauses` missing in Python + (github issue #8806 from j-adamczyk) + - Fix leaking a PyObject in MetadataFromPNG file / string + (github pull #8829 from ricrogz) ## Cleanup work: - style: apply modernize-use-override