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

Version / Date DD-MM-YYYY

0.3.1 / 08-03-2022

Bugfixes

  • 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: Basic datasets created from an OptimizationResultCollection 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