Release_2023.09.5 #7149
greglandrum
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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:
(github issue add more error checking to substance groups #5923 from greglandrum)
(github issue Allow sanitization to be disabled in PandasTools.LoadSDF #7019 from christophhillisch)
(github pull Add Atom::hasValenceViolation (Take 2) #7030 from cdvonbargen)
(github issue Please consider exposing maxBondMatchPairs param in rdRascalMCES.RascalOptions() #7054 from nate-russell)
(github pull expose EmbedParameters::coordMap to Python #7086 from greglandrum)
(github pull Add a 'force' option to MolStandardizer::Uncharger #7088 from rvianello)
(github pull support sanitization of reaction product templates #7095 from greglandrum)
(github pull Compatibility with pathlib.Path #7100 from PatrickPenner)
(github issue Add option to sanitize reaction components like molecules #7108 from MartaPasquini)
Bug Fixes:
(github issue Query Features: Different input format leads to a different molecule #6349 from kienerj)
(github issue Unexpected non-matching ElementGraph hashes #6472 from jepdavidson)
(github issue PositionVariationOp::getVariationCounts() does unnecessary copies of vectors #6906 from whosayn)
(github issue "Inconsistent state" when manually sanitizing and assigning stereo when using the new stereo algorithm #7023 from ricrogz)
(github issue Spacing bug in compute2DCoordsForReaction #7028 from KevKeating)
(github issue Middle line in triple bond drawn to incorrect point when a wedged bond is present #7036 from greglandrum)
(github issue CSharp Wrapper ExtendedQueryMol Read Access Violation #7069 from jones-gareth)
(github issue Sanitizing and assigning stereo twice can change bond stereo with new stereo #7076 from ricrogz)
(github issue testConrec.cpp:130 fails on ARM64 #7083 from bjonnh-work)
(github issue Quaternary nitrogens with hydrogens are not a candidate for stereo #7115 from bp-kelley)
(github issue ReplaceBond may cause valence issues in specific edge cases #7128 from ricrogz)
Cleanup work:
(github pull fix GCC 13.2 warnings about redundant move in return statement #7029 from rvianello)
(github pull fix check of python version when updating Filters.cpp #7035 from rvianello)
(github pull fix several warnings originating from the swig wrappers #7063 from rvianello)
(github pull lock the versions of a bunch of stuff used in the CI builds #7082 from greglandrum)
This discussion was created from the release Release_2023.09.5.
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