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| Name | Modified | Size | Downloads / Week |
|---|---|---|---|
| Parent folder | |||
| README.md | 2026-08-04 | 2.2 kB | |
| v2.3.1 source code.tar.gz | 2026-08-04 | 150.7 MB | |
| v2.3.1 source code.zip | 2026-08-04 | 150.9 MB | |
| Totals: 3 Items | 301.6 MB | 1 | |
cuik-molmaker for reactions
This release includes support for using the latest version of cuik-molmaker for featurizing reactions. Upgrade to the latest cuik-molmaker version and get a 3x speed up in training on reaction data. See [#1365] for more details. (Upgrading to the latest version of cuik-molmaker is only needed for reactions. If you are not training on reactions, or don't need the speedup, upgrading versions is not required.)
Quality of life changes
This release also improves several aspects of chemprop. The CLI now has a --version flag to display the version of chemprop you have installed. The n_components argument for multicomponent message passing in now optional. Chemprop models with graph transforms no long mutate the input BatchMolGraph. See the list of PR's below for more details and all change included in this release.
What's Changed
- Bump miniconda in ci by @KnathanM in https://github.com/chemprop/chemprop/pull/1384
- Fix dynamic graph sizes in message passing exports by @thangldw in https://github.com/chemprop/chemprop/pull/1379
- Add --version CLI flag and version in help text by @JacksonBurns in https://github.com/chemprop/chemprop/pull/1378
- V_ds is never None in multi by @KnathanM in https://github.com/chemprop/chemprop/pull/1366
- Cuik reactmaker by @akshatzalte in https://github.com/chemprop/chemprop/pull/1365
- Add v2 paper reference to docs homepage by @KnathanM in https://github.com/chemprop/chemprop/pull/1391
- Make n_components optional in multi-MP by @KnathanM in https://github.com/chemprop/chemprop/pull/1389
- Fix hpopt default save dir bug by @KnathanM in https://github.com/chemprop/chemprop/pull/1388
- Fix:
make_mol(reorder_atoms=True)silently scrambles atom order by @craabreu in https://github.com/chemprop/chemprop/pull/1383 - Fix model with graph transform mutates input batch molgraph by @KnathanM in https://github.com/chemprop/chemprop/pull/1392
New Contributors
- @thangldw made their first contribution in https://github.com/chemprop/chemprop/pull/1379
Full Changelog: https://github.com/chemprop/chemprop/compare/v2.3.0rc1...v2.3.1
