Published November 24, 2022
| Version Release_2022_09_2
Software
Open
rdkit/rdkit: 2022_09_2 (Q3 2022) Release
Authors/Creators
Description
Release_2022.09.2
(Changes relative to Release_2022.09.1)
AcknowledgementsMichael Banck, David Cosgrove, Eloy Félix, Mosè Giordano, Brian Kelley, Dan Nealschneider, Noel O'Boyle, Ricardo Rodriguez-Schmidt, Paolo Tosco,
Bug Fixes:- fp.ToList() fails for empty molecule (github #5677 from baoilleach)
- SMILES and SMARTS parse bonds in a different order (github #5683 from ricrogz)
- postgresql makefile needs to be updated to use c++17 (github #5685 from mbanck)
- Exception raised when reading very large SMILES file (github #5692 from DavidACosgrove)
- Update warning message about aromaticity detection (github #5696 from d-b-w)
- stop building catch_main when tests are disabled (github #5697 from greglandrum)
- Make PandasTools.RGroupDecompositionToFrame re-entrant (github #5698 from greglandrum)
- PandasTools.RGroupDecompositionToFrame() should call ChangeMoleculeRendering() (github #5702 from greglandrum)
- MolDraw2D should automatically set bond highlight color when atom colors are changed (github #5704 from greglandrum)
- Use correct
_WIN32macro for checking Windows target (github #5710 from giordano) - Environment not set properly in chirality tests for MinGW builds (github #5711 from ptosco)
- windows.h header should be lowercase (github #5712 from ptosco)
- Fixes bond index parsing for w/c/t/ctu labels in CXSMILES/CXSMARTS (github #5722 from ricrogz)
- Fix a deprecation warning in pythonTestDirRoot (github #5723 from ricrogz)
- allowNontetrahedralChiralty should be honored when reading/writing SMILES (github #5728 from greglandrum)
- Allow setting custom FREETYPE_LIBRARY/FREETYPE_INCLUDE_DIRS through CMake (github #5730 from ptosco)
- Avoid passing a NULL pointer to CanSmiles() (github #5750 from ptosco)
- CDXML reader incorrectly sets stereo on crossed double bonds (github #5752 from baoilleach)
- Add wavy stereo bond support to cdxml (github pull #5755 from bp-kelley)
Ratom label information lost in molfile if not backed by aM RGPentry (github #5763 from eloyfelix)
Files
rdkit/rdkit-Release_2022_09_2.zip
Files
(81.3 MB)
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md5:10797907fa0e28b28228cfb9bc66bcf6
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Additional details
Related works
- Is supplement to
- https://github.com/rdkit/rdkit/tree/Release_2022_09_2 (URL)