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92 Open 157 Closed
92 Open 157 Closed
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Issues list

Validate default value for Settings models
#491 opened Feb 25, 2025 by ianmkenney
2
Add "base" Settings classes
#490 opened Feb 25, 2025 by IAlibay
1
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
Developer documentation overhaul
#486 opened Feb 18, 2025 by dotsdl
Incorrect Formal Charges or Missing Ions from ProteinComponent
#479 opened Feb 12, 2025 by Mert-csrg Release 1.4
1
@IAlibay @jthorton
1
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 1.4
AlchemicalNetworkResults
#475 opened Feb 1, 2025 by IAlibay Release 1.4
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
articulate desired outcome for membrane and solvent support @jthorton
#466 opened Jan 22, 2025 by atravitz
@jthorton
articulate desire outcome for membrane and solvent support @hannahbaumann
#465 opened Jan 22, 2025 by atravitz
@hannahbaumann
Explicit molecule component "to_json" does not have the same behaviour as GufeTokenizable "to_json"
#458 opened Jan 15, 2025 by IAlibay Release 1.3
1
@dotsdl
2
Add Zenodo / citation CFF for gufe
#457 opened Jan 10, 2025 by IAlibay Release 1.4
1
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 1.4
remove support for loading uncompressed jsons in v2
#449 opened Dec 17, 2024 by atravitz Release 2.0
Add Flake8/autoflake to pre-commit
#448 opened Dec 12, 2024 by jthorton Release 1.4
2
support macos-13
#425 opened Nov 25, 2024 by atravitz
@mikemhenry @atravitz
LigandNetwork and AlchemicalNetwork provenance information enhancement New feature or request
#420 opened Nov 22, 2024 by jthorton Release 1.4
@jthorton
3
Add Protocol.validate method that takes same inputs as create; add a passthrough in Transformation
#412 opened Nov 19, 2024 by dotsdl Release 1.4
@jthorton
1
Add explicit mechanism for Protocol logging, usable by Protocol authors to ensure their logs get captured by a running executor proposal
#411 opened Nov 19, 2024 by dotsdl Release 1.4
PDBFile vendor no longer matches behaviour of OpenMM 8.2
#410 opened Nov 18, 2024 by IAlibay
Pull components we rely on from openff-models into gufe
#397 opened Nov 12, 2024 by dotsdl Release 1.3
@dotsdl
4
support querying just unconnected nodes from a LigandNetwork
#391 opened Nov 8, 2024 by atravitz
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