OpenFreeEnergy/gufe

Issues

• mapping affected by charge assignation

  #333 opened 5 months ago by ijpulidos
  0

• SmallMoleculeComponent.to_openff() does not preserve the molecule protonation state

  #297 opened 10 months ago by LilDojd
  3

• [CI] CONDA CRON FAILURE ubuntu-latest python 3.10

  #332 opened 5 months ago by github-actions
  0

• Fix settings for upcoming changes to openff-models for pydantic >=2

  #331 opened 5 months ago by IAlibay
  0

• Implement settings thermodynamic equality

  #329 opened 6 months ago by IAlibay
  1

• user-set partial charge warning

  #330 opened 6 months ago by JenkeScheen
  1

• Add concept of `samples` to `Protocol.create`?

  #328 opened 6 months ago by dotsdl
  2

• Improve gufe partial charge checks

  #325 opened 7 months ago by IAlibay
  0

• Allow for storing & retreiving PDBResidueInfo for SMCs

  #327 opened 7 months ago by IAlibay
  0

• RDKit `Mol` doesn't preserve atom properties when pickled; impacts `ExplicitMoleculeComponent` and subclasses

  #322 opened 7 months ago by dotsdl
  2

• [CI] CONDA CRON FAILURE ubuntu-latest python 3.10

  #324 opened 7 months ago by github-actions
  0

• Define `AlchemicalArchive` object for use as archival artifact

  #323 opened 7 months ago by dotsdl
  0

• Add compression approach to Numpy arrays when passed through JSON encoder

  #321 opened 7 months ago by dotsdl
  0

• [CI] CONDA CRON FAILURE macos-12 python 3.10

  #319 opened 8 months ago by github-actions
  0

• [CI] CONDA CRON FAILURE macos-12 python 3.9

  #318 opened 8 months ago by github-actions
  0

• [CI] CONDA CRON FAILURE macos-12 python 3.11

  #317 opened 8 months ago by github-actions
  0

• Add tests for PR #265

  #316 opened 8 months ago by IAlibay
  0

• ProtocolDAG._iterate_dag_order is unstable

  #314 opened 8 months ago by LilDojd
  0

• Unpin macos runner

  #313 opened 8 months ago by IAlibay
  0

• [CI] CONDA CRON FAILURE macos python 3.11

  #308 opened 8 months ago by github-actions
  2

• [CI] CONDA CRON FAILURE macos python 3.9

  #310 opened 8 months ago by github-actions
  0

• [CI] CONDA CRON FAILURE macos python 3.10

  #309 opened 8 months ago by github-actions
  0

• Docs are a bit hard to read on dark mode

  #305 opened 9 months ago by mikemhenry
  1

• Bump up default openforcefield version to 2.1

  #303 opened 9 months ago by IAlibay
  0

• [CI] CONDA CRON FAILURE macos python 3.9

  #301 opened 9 months ago by github-actions
  1

• [CI] CONDA CRON FAILURE ubuntu python 3.9

  #300 opened 9 months ago by github-actions
  0

• Inccorect connectivity with modified amino acids

  #298 opened 9 months ago by jthorton
  4

• ExplicitSolvationComponent

  #299 opened 10 months ago by IAlibay
  0

• Improve readability of the settings when printed out

  #263 opened 10 months ago by IAlibay
  3

• [docs] have gufe docs sit in the openfe namespace

  #295 opened 10 months ago by IAlibay
  0

• UUID JSON codec?

  #293 opened 10 months ago by hmacdope
  1

• InfraStructure: build Gufe Ligand Network Planner class

  #252 opened a year ago by RiesBen
  0

• testing

  #292 opened a year ago by RiesBen
  0

• Conda-Forge package pins too aggressive

  #280 opened a year ago by mikemhenry
  7

• [CI] CONDA CRON FAILURE macos python 3.10

  #288 opened a year ago by github-actions
  0

• add ok() method to ProtocolResult

  #250 opened a year ago by richardjgowers
  0

• Add `__module_version__` to special items in `GufeTokenizable` dict representation

  #272 opened a year ago by dotsdl
  1

• setting settings shortcuts

  #254 opened a year ago by richardjgowers
  0

• extend `Protocol.default_settings` to take chemistry to generate better default settings

  #274 opened a year ago by richardjgowers
  0

• Update SolventComponent properties to include those that define the composition of the solvent

  #261 opened a year ago by IAlibay
  2

• Not possible to use `SmallMoleculeComponent.copy_with_replacements(name='...')`

  #264 opened a year ago by dotsdl
  0

• unpin numpy in conda-forge feedstock?

  #248 opened a year ago by IAlibay
  5

• [CI] CONDA CRON FAILURE macos python 3.10

  #271 opened a year ago by github-actions
  0

• [CI] CONDA CRON FAILURE macos python 3.9

  #270 opened a year ago by github-actions
  0

• [CI] CONDA CRON FAILURE ubuntu python 3.9

  #267 opened a year ago by github-actions
  0

• [CI] CONDA CRON FAILURE ubuntu python 3.11

  #268 opened a year ago by github-actions
  0

• [CI] CONDA CRON FAILURE ubuntu python 3.10

  #269 opened a year ago by github-actions
  0

• Convenient way extract components from `ChemicalSystem`

  #251 opened a year ago by ijpulidos
  3

• Automate the PyPi release of gufe?

  #247 opened a year ago by IAlibay
  1

• Error when trying to read in phosphorylated threonine

  #246 opened a year ago by hannahbaumann
  3