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Issues list

PDBFile vendor no longer matches behaviour of OpenMM 8.2
#410 opened Nov 18, 2024 by IAlibay
SmallMoleculeComponent round trip does not save atom hybridization
#407 opened Nov 14, 2024 by jthorton
1
@jthorton
2
Enforce Protocol settings at instantiation
#405 opened Nov 13, 2024 by ianmkenney
Pull components we rely on from openff-models into gufe
#397 opened Nov 12, 2024 by dotsdl Release 2.0.0
1
Add special Exception subclass that won't be caught by ProtocolUnit.execute enhancement New feature or request module-protocols
#392 opened Nov 12, 2024 by dotsdl Release 1.3
support querying just unconnected nodes from a LigandNetwork
#391 opened Nov 8, 2024 by atravitz
Add Protocol class attribute supports_extensions, which subclasses must set to indicate whether or not they support extends on Protocol.create module-protocols
#388 opened Nov 7, 2024 by dotsdl Release 2.0.0
Have custom errors specific for protocols
#385 opened Nov 5, 2024 by ijpulidos Release 1.2
@jthorton
1
Get connected subgraphs in an AlchemicalNetwork
#383 opened Nov 4, 2024 by jthorton Release 1.2
1
@jthorton @atravitz
1
Review current developer documentation state - @dotsdl
#380 opened Oct 29, 2024 by dotsdl Release 1.2
@dotsdl
Review current developer documentation state - @jthorton
#379 opened Oct 29, 2024 by dotsdl Release 1.2
@jthorton
Review current developer documentation state - @ianmkenney
#377 opened Oct 29, 2024 by dotsdl Release 1.2
@ianmkenney
Add deprecation warning to Transformation.dump and Transformation.load
#375 opened Oct 29, 2024 by dotsdl Release 1.3
Review the Settings class and its defaults
#373 opened Oct 25, 2024 by IAlibay
Add support for msgpack-based serialization of GufeTokenizables
#372 opened Oct 25, 2024 by dotsdl Release 1.3
LigandNetwork unique molecule checks enhancement New feature or request
#371 opened Oct 25, 2024 by jthorton
2
test with interchange v0.4 priority:medium
#370 opened Oct 24, 2024 by atravitz
Settings aren't gufe key stable with the AHFE protocol
#366 opened Oct 22, 2024 by IAlibay
1
Set Python and core package support policy in line with SPEC 0? ecosystem-standards question Further information is requested
#351 opened Oct 3, 2024 by dotsdl Release 2.0.0
1
Add Github Action for pushing sdist, wheel on new release to PyPI
#350 opened Oct 2, 2024 by dotsdl Release 1.3
@dotsdl
4
ChemicalSystem difference method
#347 opened Sep 11, 2024 by IAlibay Release 1.2
@ianmkenney
2
Create standard approach to capturing STDOUT and STDERR emitted by ProtocolDAGs on execution enhancement New feature or request
#345 opened Sep 11, 2024 by dotsdl Release 1.3
@dotsdl
modify_dependencies does not recursively deserialize gufetokenizables module-tokenization
#343 opened Sep 7, 2024 by IAlibay Release 1.3
2
Adjust Gufe Abstractness in order to enable more protocols then RBFE with SmallMoleculeComponents
#342 opened Aug 27, 2024 by RiesBen
1
@dotsdl
3
mapping affected by charge assignation
#333 opened Jul 26, 2024 by ijpulidos
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