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Pull requests: OpenFreeEnergy/gufe

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Pull requests list

[WIP] Fe setup structure remodelling enhancement New feature or request
#346 opened Sep 11, 2024 by RiesBen Loading… Release 2.0.0
1
@RiesBen
11
Globally set RDKit to include all properties when pickling an RDKit Mol
#344 opened Sep 11, 2024 by dotsdl Loading…
1
2
Test new openff-models w/ pydantic v2
#336 opened Aug 21, 2024 by IAlibay Loading…
11
adds LigandNetwork.remove_edges
#320 opened May 7, 2024 by richardjgowers Loading… Release 1.2
12
Proposed fix to dag ordering
#315 opened Apr 27, 2024 by LilDojd Loading… Release 1.1
1
1
Make Transformation and NonTransformation subclass TransformationBase
#311 opened Apr 25, 2024 by dotsdl Loading…
@dotsdl
7
Add linting ecosystem-standards
#291 opened Feb 16, 2024 by mikemhenry Loading… Release 1.2
1
Add KeyedChain GufeTokenizable representation
#286 opened Feb 6, 2024 by ianmkenney Loading…
2 tasks done
Release 1.1
@ianmkenney
7
fixes issue #274
#282 opened Feb 1, 2024 by richardjgowers Loading…
1
Update solventcomponent to encompass all composition properties
#262 opened Dec 27, 2023 by IAlibay Loading… Release 2.0.0
1
11
[WIP] Use StorageManager in execute_DAG
#258 opened Dec 1, 2023 by dwhswenson • Draft
3 of 4 tasks
11
[WIP] Adding multiMapping plots enhancement New feature or request
#237 opened Sep 15, 2023 by RiesBen Loading…
1
@RiesBen
[WIP DNM] Per-Unit Execution
#234 opened Sep 13, 2023 by dwhswenson • Draft
@richardjgowers
1
PathLike wrapper/cache for ExternalStorage
#186 opened Apr 26, 2023 by dwhswenson Loading…
5 of 7 tasks
44
[WIP] Use PDBInf
#135 opened Feb 22, 2023 by richardjgowers Loading…
1
WIP: Protocol.validate API point
#134 opened Feb 22, 2023 by richardjgowers Loading…
4
ProTip! Updated in the last three days: updated:>2024-10-07.