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Bump rdkit from 2025.9.6 to 2026.3.2#327

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Bump rdkit from 2025.9.6 to 2026.3.2#327
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@dependabot dependabot Bot commented on behalf of github May 16, 2026

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Bumps rdkit from 2025.9.6 to 2026.3.2.

Release notes

Sourced from rdkit's releases.

2026_03_2 (Q1 2026) Release

Release_2026.03.2

(Changes relative to Release_2026.03.1)

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)

Kevin Boyd, Arthur Chan, Paul Clarke, Brandon Cole, David Cosgrove, Hussein Faara, Eloy Félix, Brandon Novy, Yakov Pechersky, Ricardo Rodriguez, Chris Von Bargen, Rachel Walker, Nic Zonta

New Features and Enhancements:

  • Consider a function returning the data calculated by DrawMol::extractSGroupData() (github issue #7829 from ZontaNicola)
  • Legend position (github issue #9023 from PaulC61)
  • Speed-up tautomer canonicalization, no API changes (github pull #9134 from pechersky)
  • If templates match, skip ring number check (github pull #9217 from ZontaNicola)
  • Add some std::ranges support (github pull #9218 from greglandrum)
  • [bot] Update molecular templates header file (github pull #9234 from github-actions[bot])

Documentation:

  • Add more pyi patches, 2026-03 (github pull #9214 from pechersky)
  • mention AI tools in the contrib guidelines (github pull #9224 from greglandrum)

Bug Fixes:

  • Tautomer insensitive hash v2, E/Z and stereocenter-preservation (github pull #9128 from eloyfelix)
  • Misplaced parentheses in shape code (github pull #9222 from DavidACosgrove)
  • Incorrect UFF Inversion term gradient for P/As/Sb/Bi centers (github issue #9229 from scal444)
  • Make setDoubleBondNeighborDirections() more consistent (github pull #9239 from ricrogz)
  • Heap-use-after-free in RDKit cleanupStereoGroups via duplicate CXSMILES stereo group atom index (github issue #9259 from arthurscchan)

Cleanup work:

  • Cleanup/get atoms and bonds (github pull #9243 from greglandrum)

2026_03_1 (Q1 2026) Release

Release_2026.03.1

... (truncated)

Changelog

Sourced from rdkit's changelog.

Release_2026.09.1

(Changes relative to Release_2026.03.1)

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:

  • Since #9208, atom rings are "normalized" so that the first atom in the ring definition is the one with the lowest index, and the second one is the neighbor to the first which also has the lowest index.

Code removed in this release:

Deprecated code (to be removed in a future release):

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)

Jakub Adamczyk, Rody Arantes, Kevin Boyd, Jessica Braun, Katharina Buchthal, Jackson Burns, Chi Cheng, David Cosgrove, Andrew Dirksen, Sergey Fedorov, Justin Gullingsrud, Tad Hurst, Lauriane Jacot-Descombes, Gareth Jones, Eisuke Kawashima, Brian Kelley, Joos Kiener, Jimmy Kromann, Phong Lam, Niels Maeder, Josh A. Mitchell, Dan Nealschneider, Yakov Pechersky, Patrick Penner, Paul Pillot, Rachael Pirie, Eliot Ragueneau, Max Rietmann, Pat Riley, Ricardo Rodriguez, Lukas Sigmund, Anton Siomchen, Raul Sofia, Matt Swain, Paolo Tosco, Ivan Tubert-Brohman, Philip Ullmann, Chris Von Bargen, Rachel Walker, Nic Zonta, 空酱, dkranthi221, EvaSnow, Pavel, stephenting22, Paul, paconius, spparel, wszqkzqk, Diogo, dehaenw

Highlights

  • A significant number of known SMILES canonicalization problems were resolved.
  • It's now possible to provide your own matching functions to supplement or replace the defaults when doing substructure matching.
  • An experimental new implementation of shape-based alignment using Gaussians.
  • Improvements to the molecular templates for 2D depiction and handling of macrocycles in the templates.

Backwards incompatible changes:

  • The Dict class (and therefore all the properties interfaces) has been updated to std::string_view keys. This is transparent to the Python interfaces,

... (truncated)

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Bumps [rdkit](https://github.com/rdkit/rdkit) from 2025.9.6 to 2026.3.2.
- [Release notes](https://github.com/rdkit/rdkit/releases)
- [Changelog](https://github.com/rdkit/rdkit/blob/master/ReleaseNotes.md)
- [Commits](https://github.com/rdkit/rdkit/commits)

---
updated-dependencies:
- dependency-name: rdkit
  dependency-version: 2026.3.2
  dependency-type: direct:production
  update-type: version-update:semver-major
...

Signed-off-by: dependabot[bot] <support@github.com>
@dependabot dependabot Bot added dependencies Pull requests that update a dependency file python Pull requests that update python code labels May 16, 2026
@dependabot @github

dependabot Bot commented on behalf of github Jun 6, 2026

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Superseded by #330.

@dependabot dependabot Bot closed this Jun 6, 2026
@dependabot dependabot Bot deleted the dependabot/pip/dev-kube/rdkit-2026.3.2 branch June 6, 2026 16:22
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