New
2025_09_2 (Q3 2025) Release
Release_2025.09.2
(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)
Jakub Adamczyk, Chris Von Bargen, David Cosgrove, Andrew Dirksen, Tad Hurst, Gareth Jones, Brian Kelley, Niels Maeder, Josh A. Mitchell, Rachael Pirie, Ricardo Rodriguez, Paolo Tosco, Ivan Tubert-Brohman, marlon2468morales-hue, spparel
Backwards incompatible changes:
- Simple AND queries are now merged into atoms. E.g.
[C&+]now produces the the same result as[C+]when parsed as SMARTS. - Molecules which do not have potential chiral centers or stereobonds will no
longer have the "_CIPRank" atom property set by default. If you want to
force the calculation of pseudo-CIP ranks, you can call
Chem.ComputeAtomCIPRanks(). Note that if you just want a symmetry-aware canonical ranking of the atoms in a molecule, it is more efficient to useChem.CanonicalRankAtoms(mol, breakTies=False). - The behavior of H removal has changed slightly: hydrides will no longer removed by default, as this changes the global charge of the mol.