Release History

Releases follow the major.minor.micro scheme recommended by PEP440, where

  • major increments denote a change that may break API compatibility with previous major releases

  • minor increments add features but do not break API compatibility

  • micro increments represent bugfix releases or improvements in documentation

Releases are given with dates in DD-MM-YYYY format.

0.51.0 / 23-04-2024

Behaviors changed

  • PR #277: Changes the behavior of the max_states named argument to workflow_components.EnumerateProtomers. Previously this could return anywhere from 1 to max_states+2, but now it can return 1 to max_states+1 (depending on whether the backend includes the input in the protomers that are generated).


  • PR #277: Updates for QCPortal 0.54 (#275) and OpenFF Toolkit 0.16 (#278) [@bennybp @mattwthompson @j-wags]

0.50.3 / 24-03-2024


  • PR #257: Fixes dataset visualization with the RDKit backend (#257) @pavankum

  • PR #260: Fixes a bug where adding different tautomers of the same molecule to a ComponentResult would raise an error. Also fixes a case where ComponentResult.add_molecule would fail to return a bool (#255) @mattwthompson

  • PR #268: Fix broken star imports (#268) @mattwthompson

Performance Improvements

  • PR #270: Speed up TorsionDriveResultCollection.to_records by batching requests @ntBre

0.50.2 / 24-01-2024

New Features

Behavior changes

  • PR #238: Removes dependency on OpenMM by using openff-units to map between atomic numbers and symbols, and other small internal changes. (#238) @mattwthompson

API-breaking changes

Tests updated

  • PR #252: Update constrained torsiondrive test to use a smaller molecule to avoid CI runs timing out. (#252) @j-wags

0.50.1 / 10-11-2023


  • PR #237: Correctly use openff.units in TorsionDriveResultCollection.to_records() and the same method of other classes. (#237) @chapincavender

0.50.0 / 31-10-2023

For more information on this release, see

API-breaking changes


0.4.0 / 11-15-2022

New Features

0.3.2 / 08-11-2022

New Features

0.3.1 / 08-03-2022


  • PR #183: Fixed a bug which stopped molecules from being added to datasets via attributes passed to Dataset.add_molecule. @dotsdl

  • PR #184: Correctly create results from collections with missing inchi_key fields @jthorton

  • PR #187: Now able to make results from single point datasets with Nan records @jthorton

  • PR #192: now keep all conformers for molecules. @jthorton

New Features

  • PR #186: Improved performance for submissions of large datasets by reducing the number of save calls @dotsdl

  • PR #193: Fragmentation components now support user supplied torsion target SMARTS @jthorton