2021_09_3 (Q3 2021) Release
greglandrum
released this
11 Dec 05:35
·
36 commits
to Release_2021_09
since this release
Release_2021.09.3
(Changes relative to Release_2021.09.2)
Acknowledgements
Jacob Gora, Gareth Jones, Brian Kelley, Ricardo Rodriguez-Schmidt, Paolo Tosco,
Kazuya Ujihara, Riccardo Vianello
Bug Fixes:
- handle sqlalchemy deprecation
(github #4625 from greglandrum) - fix parsing beyond the end of the input string in findMCSsmiles
(github #4636 from rvianello) - Mem leak fixes
(github #4637 from ricrogz) - Subsequent call to rdChemReactions.ChemicalReaction.RunReactants will block indefinitely.
(github #4651 from goraj) - Fix docstring of ConstrainedEmbed
(github #4666 from kazuyaujihara) - [Operational] get windows CI builds working again
(github #4672 from greglandrum) - Molfile SDD records not properly displayed
(github #4690 from jones-gareth) - RGD: fix for cores with MOL block atom lists
(github #4695 from jones-gareth) - RGD align output core to input structure
(github #4709 from jones-gareth) - TorsionFingerprints raises error with S(Cl)F4 group
(github #4720 from kazuyaujihara) - TautomerEnumerator will crash if copied with a callback set
(github #4736 from ptosco) - Update mac CI builds
(github #4738 from greglandrum) - Minor PandasTools cleanup
(github #4744 from ptosco) - Reaction parser fails when CX extensions are present
(github #4759 from greglandrum) - Fixes crashing bug with finalSubstructChecks
(github #4782 from greglandrum) - [Cartridge]: qmol_from_ctab and qmol_from_smiles are sanitizing molecules
(github #4787 from greglandrum)