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OpenFreeEnergy
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gufe
grand unified free energy by OpenFE
https://gufe.readthedocs.io
MIT License
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ExplicitSolvationComponent
#299
IAlibay
opened
6 months ago
0
Inccorect connectivity with modified amino acids
#298
jthorton
closed
6 months ago
4
SmallMoleculeComponent.to_openff() does not preserve the molecule protonation state
#297
LilDojd
opened
6 months ago
3
Dep warnings for dict mapping
#296
richardjgowers
closed
6 months ago
3
[docs] have gufe docs sit in the openfe namespace
#295
IAlibay
opened
6 months ago
0
Add UUID JSON codec
#294
hmacdope
closed
7 months ago
1
UUID JSON codec?
#293
hmacdope
closed
7 months ago
1
testing
#292
RiesBen
closed
7 months ago
0
Add linting
#291
mikemhenry
opened
7 months ago
1
Add rever for changelog
#290
richardjgowers
closed
7 months ago
1
Doc push
#289
richardjgowers
closed
7 months ago
2
[CI] CONDA CRON FAILURE macos python 3.10
#288
github-actions[bot]
closed
7 months ago
0
Issue 170 lam validators
#287
richardjgowers
closed
7 months ago
2
Add KeyedChain GufeTokenizable representation
#286
ianmkenney
opened
8 months ago
7
Bump CodeCov action
#285
mattwthompson
closed
8 months ago
1
Test against models Vec3/list patch
#284
mattwthompson
closed
8 months ago
2
fixes issue #263
#283
richardjgowers
closed
8 months ago
1
fixes issue #274
#282
richardjgowers
opened
8 months ago
1
Test latest openff-toolkit with gufe `main`
#281
mikemhenry
closed
8 months ago
2
Conda-Forge package pins too aggressive
#280
mikemhenry
closed
7 months ago
7
[WIP] Fix for migration of settings
#279
dwhswenson
closed
7 months ago
1
improve 2d vis of mappings
#278
richardjgowers
closed
8 months ago
2
Api docs
#277
richardjgowers
closed
8 months ago
2
Move settings from SystemSettings to ForcefieldSettings
#276
hannahbaumann
closed
8 months ago
2
Remove settings remove_com from OpenMMSystemGeneratorFFSettings (added to openfe IntegratorSettings)
#275
hannahbaumann
closed
8 months ago
4
extend `Protocol.default_settings` to take chemistry to generate better default settings
#274
richardjgowers
opened
8 months ago
0
Support `name` in `SmallMoleculeComponent.copy_with_replacements`
#273
dwhswenson
closed
8 months ago
2
Add `__module_version__` to special items in `GufeTokenizable` dict representation
#272
dotsdl
closed
8 months ago
1
[CI] CONDA CRON FAILURE macos python 3.10
#271
github-actions[bot]
closed
8 months ago
0
[CI] CONDA CRON FAILURE macos python 3.9
#270
github-actions[bot]
closed
8 months ago
0
[CI] CONDA CRON FAILURE ubuntu python 3.10
#269
github-actions[bot]
closed
8 months ago
0
[CI] CONDA CRON FAILURE ubuntu python 3.11
#268
github-actions[bot]
closed
8 months ago
0
[CI] CONDA CRON FAILURE ubuntu python 3.9
#267
github-actions[bot]
closed
8 months ago
0
makes AtomMappers subclass from GufeTokenizable
#266
richardjgowers
closed
8 months ago
1
Adding CA ions to parsing list - proteincomponent.py
#265
RiesBen
closed
5 months ago
2
Not possible to use `SmallMoleculeComponent.copy_with_replacements(name='...')`
#264
dotsdl
closed
8 months ago
0
Improve readability of the settings when printed out
#263
IAlibay
closed
6 months ago
3
Update solventcomponent to encompass all composition properties
#262
IAlibay
opened
9 months ago
3
Update SolventComponent properties to include those that define the composition of the solvent
#261
IAlibay
opened
9 months ago
2
change signature of Protocol.create to have a list of ComponentMappings
#260
richardjgowers
closed
8 months ago
7
[WIP] Serialization of StagingPaths
#259
dwhswenson
closed
8 months ago
1
[WIP] Use `StorageManager` in `execute_DAG`
#258
dwhswenson
opened
10 months ago
1
External resource updates
#257
dwhswenson
closed
10 months ago
1
Don't run conda_cron on PRs
#256
dwhswenson
closed
10 months ago
1
Settings setting shortcut thing
#255
richardjgowers
closed
8 months ago
4
setting settings shortcuts
#254
richardjgowers
closed
8 months ago
0
InfraStructure: build Gufe Ligand Network Planner class
#252
RiesBen
opened
10 months ago
0
Convenient way extract components from `ChemicalSystem`
#251
ijpulidos
opened
10 months ago
3
add ok() method to ProtocolResult
#250
richardjgowers
opened
10 months ago
0
Create python-publish.yml
#249
richardjgowers
closed
8 months ago
1
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