This is an incremental minor release, featuring many smaller bugfixes and guardrails to ensure more predictable behavior for downstream ecosystem packages. Thanks to all the contributors for this release!
See our CHANGELOG for details.
What's Changed
- add ExecutionInterrupt (special exception) by @atravitz in #459
- Add zenodo badge by @IAlibay in #470
- switch user-set partial charges warning to log.info by @atravitz in #468
- Sort ligand network edges by SMC inchikey by @jthorton in #467
- partial charge checking - throw error for negative net charge diff by @atravitz in #477
- Enforce protocol settings at instantiation by @ianmkenney in #461
- exclude rdkit 2024.03.06 by @atravitz in #485
- Update partial charge check by @atravitz in #478
- Use correct default shell by @mikemhenry in #489
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #451
- Added deprecation warning to Transformation.dump/load; removed ExplicitMoleculeComponent.to_json/from_json by @dotsdl in #460
- Add explicit hydrogens kwarg to OpenFF export in SmallMoleculeComponent by @dotsdl in #462
- v1.3.0 release prep by @dotsdl in #504
New Contributors
- @pre-commit-ci made their first contribution in #451
Full Changelog: v1.2.0...v1.3.0
Contributors
dotsdl, ianmkenney, and 5 other contributors