An update to RDKit has been released 2026_03_1 (Q1 2026).
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.
Note there are a number of backwards incompatible changes.
Full details of the release are on GitHub. https://github.com/rdkit/rdkit/releases/tag/Release_2026_03_1