0.4.1

What's Changed

• Bugfixes to workflows pushed directly to main
• Fix gif alignment by @hmacdope in #1057
• Fix simulator serialization by @hmacdope in #1058

Full Changelog: 0.4.0...0.4.1

0.4.0

What's Changed

• Make a proper start on docs by @hmacdope in #986
• Fix .readthedocs.yaml to install other packages by @hmacdope in #993
• ASAP-Alchemy reference finder by @jthorton in #966
• ASAP-Alchemy: Remove potential covalent ligands from CDD downloads by @jthorton in #996
• hotfix subtle change to invariant in sdf_str function by @hmacdope in #1001
• ASAP-Alchemy: Prediction no overlapping experimental data by @jthorton in #984
• Add capability for multitarget docking in small-scale workflow + fix gif-viz bugs by @hmacdope in #948
• Add resilience to non-dask computation by @hmacdope in #1018
• Add Model query on target model availability by @hmacdope in #1025
• Multi chain option and changes to genetics by @mariacm12 in #1020
• Add MAFFT to the yaml installers by @mariacm12 in #1027
• Remove non-local backends by @hmacdope in #1021
• Rework sweep CLI logic by @kaminow in #1037
• Add docking and scoring documentation by @apayne97 in #1012
• Add tutorial for running MD simulations by @hmacdope in #1035
• Add genetics to asapdiscovery-cli by @mariacm12 in #1038
• Add genetics notebook tutorial by @mariacm12 in #1023
• Fill in ML guides by @kaminow in #1019
• Future and ecosystem docs by @hmacdope in #1045
• ASAP-Alchemy: Docs by @jthorton in #1008
• ASAP-Alchemy: Catch radicals in CDD downloading by @jthorton in #999
• ASAP-Simulate: update small molecule FF in VanillaMDSimulator by @jthorton in #1046
• Data and systems doc notebook by @hmacdope in #1043
• Viz tutorial! by @hmacdope in #1032
• Doc tweaks by @hmacdope in #1052
• Hotfixes by @hmacdope in #1055

Full Changelog: 0.3.1...0.4.0

0.3.1

0.3.1

What's Changed

• Add MultiPose Processing for Ligands by @apayne97 in #692
• Fix pyproj.toml VCS behaviour by @hmacdope in #978
• Fix python pin in docking by @hmacdope in #979
• Add burn-in parameter for early stopping by @kaminow in #975
• Fix workflows pyproject.toml by @hmacdope in #981
• Add __init__.py files by @hmacdope in #983

Full Changelog: 0.3.0...0.3.1

0.3.0

0.3.0

0.2.4

0.2.4

0.2.3

0.2.3

0.2.1

0.2.1

0.2.0

0.2.0

0.1.0

Release 0.1.0 of asapdiscovery.