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Commits on Jan 20, 2025
- Fix CI again (#1276)
  
  hmacdope
  and
  pre-commit-ci[bot]
  authored
  21a538b
Commits on Nov 18, 2024
- Skip flaky dask-md test (#1269)
  
  hmacdope
  and
  pre-commit-ci[bot]
  authored
  a3cd5bd
Commits on Oct 30, 2024
- Add additional skynet properties as trainable. (#1247)
  
  hmacdope
  and
  pre-commit-ci[bot]
  authored
  f5a3375
Commits on Oct 28, 2024
- Fix trailing whitespace (#1262)
  
  hmacdope
  and
  pre-commit-ci[bot]< 8000 /div>authored
  d951c5d
Commits on Oct 27, 2024
- Add conda install instructions to readme.
  hmacdope
  authored
  f60baac
Commits on Oct 22, 2024
- try pin docutils
  hmacdope
  committed
  6a495c9
- Added tutorials directly to frontpage
  hmacdope
  authored
  4013a52
Commits on Oct 21, 2024
- Add last ditch docking with fred and fiddle with docking options (#1252)
  
  hmacdope
  and
  pre-commit-ci[bot]
  authored
  bedcc1b
- xfail fragalysis again (#1258)
  
  hmacdope
  and
  pre-commit-ci[bot]
  authored
  6fde2f5
Commits on Oct 13, 2024
- Improve python version support to 3.11 (#1222)
  
  hmacdope
  and
  pre-commit-ci[bot]
  authored
  a2e9d31
Commits on Oct 10, 2024
- Write out plots of test set performance and push in `skynet` (#1233)
  
  hmacdope
  and
  pre-commit-ci[bot]
  authored
  bc62909
Commits on Oct 6, 2024
- Alchemiscale 0.5.1 (#1235)
  hmacdope
  authored
  e2465da
Commits on Oct 2, 2024
- Fix NS2B3 splitting issues (#1232)
  
  hmacdope
  and
  pr 8000 e-commit-ci[bot]
  authored
  9b7bbea
- [HOTFIX] Fix edge case on clashing tag names in postera (#1230)
  
  hmacdope
  and
  pre-commit-ci[bot]
  authored
  bb6c53a
Commits on Sep 30, 2024
- Intake openfe graphml (#1195)
  
  authored
  856def4
- Fix timeout on postera API (#1216)
  
  hmacdope
  and
  pre-commit-ci[bot]
  authored
  d413f50
- Pin micromamba (#1221)
  
  hmacdope
  and
  pre-commit-ci[bot]
  authored
  4446a6b
Commits on Sep 20, 2024
- Allow refresh of ASAPMLRegistry (#1215)
  
  hmacdope
  and
  pre-commit-ci[bot]
  authored
  f3e568a
Commits on Sep 19, 2024
- Add tests and bugfix for registry (#1212)
  
  hmacdope
  and
  pre-commit-ci[bot]
  authored
  b111af8
Commits on Sep 17, 2024
- Add tests for `skynet` executable (#1206)
  
  hmacdope
  and
  pre-commit-ci[bot]
  authored
  8e5f1fa
Commits on Sep 16, 2024
- HOTFIX: ML prediction in docking workflows. (#1205)
  
  hmacdope
  and
  pre-commit-ci[bot]
  authored
  7d4795e
Commits on Sep 11, 2024
- Add CLI and required changes for running automated training against CDD. (#1151)
  
  authored
  8e7a350
Commits on Sep 10, 2024
- Fix duplicated test fixture (#1197)
  
  hmacdope
  and
  pre-commit-ci[bot]
  authored
  ab7ae04
Commits on Sep 5, 2024
- Fix array cast error properly for Numpy >= 1.26 (#1190)
  hmacdope
  authored
  50ea568
- Fix bad cast in inference code (#1189)
  
  hmacdope
  and
  pre-commit-ci[bot]
  authored
  4575e1e
Commits on Aug 30, 2024
- Add custom glob to structure dir (#1181)
  
  hmacdope
  and
  pre-commit-ci[bot]
  authored
  b7d7b41
Commits on Aug 28, 2024
- Add outpaths to lig transfer docking (#1177)
  
  hmacdope
  and
  pre-commit-ci[bot]
  authored
  e112fcb
Commits on Aug 15, 2024
- Revert "update deps to alchemiscale 0.5.0 stack (#1169)"
  hmacdope
  committed
  5d899e8
Commits on Aug 12, 2024
- Fix lint (#1166)
  
  hmacdope
  and
  pre-commit-ci[bot]
  authored
  9d67d70
- fix lint
  hmacdope
  committed
  3b5c372
- make progress optional (#1165)
  hmacdope
  authored
  f52c9df
Commits on Aug 11, 2024
- QOL symexp improvements (#1161)
  
  hmacdope
  and
  pre-commit-ci[bot]
  authored
  6aab844
Commits on Aug 8, 2024
- Revert "unpin for 3.11 and 3.12"
  hmacdope
  committed
  e5fd6e8
- unpin for 3.11 and 3.12
  hmacdope
  committed
  89756da
- Add failure tolerance in ligand creation from PosteraFactory (#1164)
  
  hmacdope
  and
  pre-commit-ci[bot]
  authored
  503a036

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