Published November 4, 2025 | Version 0.18.0
Software Open

openforcefield/openff-toolkit: 0.18.0 Runtime improvements for large molecules

Authors/Creators

  • 1. @openforcefield @omsf
  • 2. Open Molecular Software Foundation
  • 3. University of California, Irvine
  • 4. Memorial Sloan Kettering Cancer Center
  • 5. OpenEye, Cadence Molecular Sciences
  • 6. Achira
  • 7. Datryllic LLC
  • 8. @openforcefield
  • 9. @quansight
  • 10. OpenEye Scientific Software
  • 11. @OpenForceField, @MDAnalysis
  • 12. @implydata
  • 13. UC Irvine
  • 14. @astral-sh
  • 15. CTO @ Achira
  • 16. Stanford University
  • 17. The Open Molecular Software Foundation
  • 18. @OpenFreeEnergy

Description

0.18.0 Runtime improvements for large molecules

There is a small behavior change in this release where Molecule.are_isomorphic/is_isomorphic_with may return a different but equivalent atom mapping (permuting some chemically equivalent Hs attached to the same heavy atom).

For the complete release notes, please see our documentation

For help getting the OpenFF Toolkit running, see our installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.

Files

openforcefield/openff-toolkit-0.18.0.zip

Files (15.1 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/openforcefield/openff-toolkit/tree/0.18.0 (URL)

Software

Repository URL
https://github.com/openforcefield/openff-toolkit