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chore(deps): update rdkit requirement from >=2022.3.1 to >=2026.3.1#13

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chore(deps): update rdkit requirement from >=2022.3.1 to >=2026.3.1#13
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dependabot/pip/rdkit-gte-2026.3.1

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@dependabot dependabot Bot commented on behalf of github Apr 13, 2026

Updates the requirements on rdkit to permit the latest version.

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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Updates the requirements on [rdkit](https://github.com/rdkit/rdkit) to permit the latest version.
- [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: 2026.3.1
  dependency-type: direct:production
...

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dependabot Bot commented on behalf of github Apr 13, 2026

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The following labels could not be found: dependencies, python. Please create them before Dependabot can add them to a pull request.

Please fix the above issues or remove invalid values from dependabot.yml.

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dependabot Bot commented on behalf of github Apr 17, 2026

Looks like rdkit is no longer updatable, so this is no longer needed.

@dependabot dependabot Bot closed this Apr 17, 2026
@dependabot dependabot Bot deleted the dependabot/pip/rdkit-gte-2026.3.1 branch April 17, 2026 23:22
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