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Commits on Jun 24, 2026
- Add some new data augmentations (#150)
  
  kaminow
  and
  pre-commit-ci[bot]
  authored
  74fa652
Commits on May 29, 2026
- Minor ML fixes (#149)
  kaminow
  authored
  538a8b0
Commits on May 22, 2026
- Fix ligand from graphmol bug (#145)
  apayne97
  authored
  057e3f0
Commits on Apr 28, 2026
- Full Pydantic V2 support & latest MTENN (0.7.8) support (#2)
  
  authored
  643e041
Commits on Mar 5, 2026
- Small improvements to spectrum (#100)
  
  authored
  0a02f4d
Commits on Mar 4, 2026
- Add docking-only workflow (#97)
  
  authored
  795b759
Commits on Mar 3, 2026
- [pre-commit.ci] pre-commit autoupdate (#127)
  
  pre-commit-ci[bot]
  and
  ijpulidos
  authored
  8d77f7c
- Populate conformer tags from `tags` kwargs on `from_oemol` in Ligand schema (#131)
  apayne97
  authored
  abb5e96
Commits on Feb 26, 2026
- Set compound name to title in `to_oemol` to match behavior with `to_rdkit` (#135)
  apayne97
  authored
  94714d2
Commits on Feb 23, 2026
- Cherry picked pkg resource removal (#136)
  
  authored
  08b057e
Commits on Jan 14, 2026
- Install instructions for openeye in CLI if openeye not present (#125)
  
  ijpulidos
  and
  pre-commit-ci[bot]
  authored
  4414ac9
Commits on Dec 10, 2025
- Replacing hash with squash-merged revision (#126)
  ijpulidos
  authored
  3cf7848
- add pre-commit hook (#124)
  
  authored
  a89353d
Commits on Dec 9, 2025
- Update install instructions in documentation (#118)
  ijpulidos
  authored
  0ffdf1f
Commits on Dec 3, 2025
- Plip 3 now uses different name for report. Updating deps. Fix Docking CI.
  ijpulidos
  authored
  3cbe876
Commits on Nov 18, 2025
- make docs a bit lighter (#122)
  mikemhenry
  authored
  ac295f3
Commits on Nov 12, 2025
- Pinning openff-toolki 10BC8 t-base to 0.17 for NAGL support. (#119)
  ijpulidos
  authored
  8008e6d
Commits on Oct 2, 2025
- Spectrum test env fix. Pinning minimum openff toolkit (#115)
  ijpulidos
  authored
  b5e8a50
Commits on Sep 30, 2025
- Update to latest version of cinnibar (#111)
  mikemhenry
  authored
  e563942
Commits on Sep 4, 2025
- enable CI to run on add-split-model branch (#109)
  chrisiacovella
  authored
  53d8d79
Commits on Aug 27, 2025
- no reason to put an upper bound on the python version AFAIK (#90)
  mikemhenry
  authored
  92d38dd
Commits on Aug 26, 2025
- Update alchemy gufe import. (#102)
  kaminow
  authored
  ec70f7e
Commits on Aug 7, 2025
- Image rendering in example notebooks (#89)
  chrisiacovella
  authored
  ecf2e1a
- Update documentation (#85)
  
  authored
  8e59d0a
Commits on Jul 30, 2025
- Change asap- to drugforge- on CLI (#71)
  
  mariacm12
  and
  Maria Castellanos
  authored
  48f0937
Commits on Jul 29, 2025
- pin rich < 14.1.0 (#75)
  mikemhenry
  authored
  0699c58
Commits on Jul 23, 2025
- Rename to drugforge (#65)
  
  ijpulidos
  and
  chrisiacovella
  authored
  fb74dc0
Commits on Jul 15, 2025
- Pydantic 2 (#3)
  
  authored
  47220a6
Commits on Apr 22, 2025
- also run on the pydantic_2 branch
  mikemhenry
  committed
  376ada8
Commits on Jan 20, 2025
- Fix CI again (#1276)
  
  hmacdope
  and
  pre-commit-ci[bot]
  authored
  21a538b
Commits on Jan 10, 2025
- revert back openfe-recommended padding sizes because it keeps breaking
  JenkeScheen
  committed
  33907ec
- add edge exclusion based on bizarrely large DDGs (#1271)
  
  JenkeScheen
  and
  pre-commit-ci[bot]
  authored
  0c7b4e8
Commits on Dec 6, 2024
- replace zikv master structure
  JenkeScheen
  committed
  a101c76
Commits on Nov 20, 2024
- Alchemy docking deal with edgecases (#1266)
  
  authored
  109ae66
Commits on Nov 19, 2024
- Rename asap-genetics to asap-spectrum (#1264)
  
  authored
  f18e61f

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