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OpenFreeEnergy
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gufe
grand unified free energy by OpenFE
https://gufe.readthedocs.io
MIT License
28
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7
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Implement settings thermodynamic equality
#329
IAlibay
opened
1 week ago
0
Add concept of `samples` to `Protocol.create`?
#328
dotsdl
opened
1 week ago
2
user-set partial charge warning
#330
JenkeScheen
opened
1 week ago
1
Allow for storing & retreiving PDBResidueInfo for SMCs
#327
IAlibay
opened
3 weeks ago
0
Improve partial charge check
#326
jthorton
closed
2 weeks ago
2
Improve gufe partial charge checks
#325
IAlibay
closed
2 weeks ago
0
[CI] CONDA CRON FAILURE ubuntu-latest python 3.10
#324
github-actions[bot]
closed
1 month ago
0
Define `AlchemicalArchive` object for use as archival artifact
#323
dotsdl
opened
1 month ago
0
RDKit `Mol` doesn't preserve atom properties when pickled; impacts `ExplicitMoleculeComponent` and subclasses
#322
dotsdl
opened
1 month ago
2
Add compression approach to Numpy arrays when passed through JSON encoder
#321
dotsdl
opened
1 month ago
0
adds LigandNetwork.remove_edges
#320
richardjgowers
opened
1 month ago
2
[CI] CONDA CRON FAILURE macos-12 python 3.10
#319
github-actions[bot]
opened
2 months ago
0
[CI] CONDA CRON FAILURE macos-12 python 3.9
#318
github-actions[bot]
opened
2 months ago
0
[CI] CONDA CRON FAILURE macos-12 python 3.11
#317
github-actions[bot]
opened
2 months ago
0
Add tests for PR #265
#316
IAlibay
opened
2 months ago
0
Proposed fix to dag ordering
#315
LilDojd
opened
2 months ago
1
ProtocolDAG._iterate_dag_order is unstable
#314
LilDojd
opened
2 months ago
0
Unpin macos runner
#313
IAlibay
opened
2 months ago
0
Pin CI to macos-12
#312
IAlibay
closed
2 months ago
1
Make `Transformation` and `NonTransformation` subclass `TransformationBase`
#311
dotsdl
opened
2 months ago
5
[CI] CONDA CRON FAILURE macos python 3.9
#310
github-actions[bot]
opened
2 months ago
0
[CI] CONDA CRON FAILURE macos python 3.10
#309
github-actions[bot]
opened
2 months ago
0
[CI] CONDA CRON FAILURE macos python 3.11
#308
github-actions[bot]
opened
2 months ago
2
Adding ligand network planner
#307
RiesBen
opened
2 months ago
2
Adding a generic atom mapping scorer
#306
RiesBen
opened
2 months ago
2
Docs are a bit hard to read on dark mode
#305
mikemhenry
opened
2 months ago
1
Update default off version to 2.1.1
#304
IAlibay
closed
2 months ago
2
Bump up default openforcefield version to 2.1
#303
IAlibay
closed
2 months ago
0
[CI] CONDA CRON FAILURE macos python 3.9
#301
github-actions[bot]
closed
2 months ago
1
[CI] CONDA CRON FAILURE ubuntu python 3.9
#300
github-actions[bot]
closed
2 months ago
0
ExplicitSolvationComponent
#299
IAlibay
opened
3 months ago
0
Inccorect connectivity with modified amino acids
#298
jthorton
closed
3 months ago
4
SmallMoleculeComponent.to_openff() does not preserve the molecule protonation state
#297
LilDojd
opened
3 months ago
1
Dep warnings for dict mapping
#296
richardjgowers
closed
3 months ago
3
[docs] have gufe docs sit in the openfe namespace
#295
IAlibay
opened
3 months ago
0
Add UUID JSON codec
#294
hmacdope
closed
4 months ago
1
UUID JSON codec?
#293
hmacdope
closed
4 months ago
1
testing
#292
RiesBen
closed
4 months ago
0
Add linting
#291
mikemhenry
opened
4 months ago
1
Add rever for changelog
#290
richardjgowers
closed
4 months ago
1
Doc push
#289
richardjgowers
closed
4 months ago
2
[CI] CONDA CRON FAILURE macos python 3.10
#288
github-actions[bot]
closed
4 months ago
0
Issue 170 lam validators
#287
richardjgowers
closed
4 months ago
2
Add KeyedChain GufeTokenizable representation
#286
ianmkenney
opened
4 months ago
7
Bump CodeCov action
#285
mattwthompson
closed
5 months ago
1
Test against models Vec3/list patch
#284
mattwthompson
closed
5 months ago
2
fixes issue #263
#283
richardjgowers
closed
5 months ago
1
fixes issue #274
#282
richardjgowers
opened
5 months ago
1
Test latest openff-toolkit with gufe `main`
#281
mikemhenry
closed
5 months ago
2
Conda-Forge package pins too aggressive
#280
mikemhenry
closed
4 months ago
7
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