Skip to content

Issues: OpenFreeEnergy/gufe

Beta
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

91 Open 182 Closed
91 Open 182 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

Check PDB convention?
#534 opened Apr 22, 2025 by mikemhenry
clean up public API
#528 opened Apr 15, 2025 by atravitz Release 2.0
1
Add how-to doc for defining an entirely new GufeTokenizable docs-developer
#527 opened Apr 15, 2025 by dotsdl Release 1.5
@ianmkenney @atravitz
add get_ligand_network helper functionality to AlchemicalNetwork
#525 opened Apr 8, 2025 by atravitz
2
Add how-to doc for defining a new Component docs-developer
#521 opened Apr 1, 2025 by dotsdl Release 1.5
@dotsdl @atravitz
Add how-to doc for defining a new Protocol docs-developer
#520 opened Apr 1, 2025 by dotsdl Release 1.5
@dotsdl
Vendored files need better process
#518 opened Mar 28, 2025 by mikemhenry
@mikemhenry @atravitz
2
Advertise GufeTokenizableTestsMixin in docs for downstream packages docs-developer documentation Improvements or additions to documentation
#517 opened Mar 27, 2025 by ianmkenney Release 1.5
@ianmkenney
Move JSON (de)serialization logic into the new gufe.serialization subpackage
#516 opened Mar 24, 2025 by ianmkenney Release 1.5
1
@ianmkenney
Identify all DeprecationWarnings present; drop in release v2.0
#513 opened Mar 18, 2025 by dotsdl Release 2.0
Create extensible points concepts doc docs-developer
#499 opened Mar 4, 2025 by dotsdl Release 1.5
1
@dotsdl
Validate default value for Settings models
#491 opened Feb 25, 2025 by ianmkenney Release 2.0
2
Add "base" Settings classes
#490 opened Feb 25, 2025 by IAlibay Release 1.5
2
remove easy_ prefix from autoname
#488 opened Feb 20, 2025 by atravitz
@atravitz
Remove use and definitions of serialize_numpy and deserialize_numpy from gufe.molhashing
#487 opened Feb 18, 2025 by ianmkenney Release 2.0
Developer documentation overhaul
#486 opened Feb 18, 2025 by dotsdl Release 1.5
@dotsdl
Allow for ProteinComponent (or really any "multi-molecule" Component) to be converted to either an Interchange object or an OpenFF Topology
#476 opened Feb 1, 2025 by IAlibay Release 1.5
@mikemhenry
1
AlchemicalNetworkResults
#475 opened Feb 1, 2025 by IAlibay Release 1.5
1
Clean ligand names while being set
#474 opened Jan 31, 2025 by jthorton
1
@atravitz
4
Store GUFE version information when serializing to/from dictionary
#472 opened Jan 28, 2025 by IAlibay
LigandNetwork node and edge sorting clash on same molecules with different properties
#471 opened Jan 28, 2025 by jthorton
Add ProtocolDAGResult.total_time() convenience method for getting total execution time enhancement New feature or request good first issue Good for newcomers
#450 opened Dec 19, 2024 by dotsdl Release 1.5
@mikemhenry
remove support for loading uncompressed jsons in v2
#449 opened Dec 17, 2024 by atravitz Release 2.0
Set ruff as autocommit
#448 opened Dec 12, 2024 by jthorton Release 1.5
@atravitz
2
LigandNetwork and AlchemicalNetwork provenance information enhancement New feature or request
#420 opened Nov 22, 2024 by jthorton Release 1.5
@jthorton
3
ProTip! Find all open issues with in progress development work with linked:pr.