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Issues list

Add convenience methods to GufeTokenizables for producing keyed chain representations docs-developer enhancement New feature or request good first issue Good for newcomers
#361 opened Oct 15, 2024 by dotsdl Release 1.2
@jthorton
The nodes optional attributes to LigandNetworks is unclear / unexplained docs-developer good first issue Good for newcomers
#360 opened Oct 11, 2024 by IAlibay Release 1.2
@atravitz
Convience methods to write to/from json enhancement New feature or request good first issue Good for newcomers
#359 opened Oct 11, 2024 by jthorton Release 1.2
@jthorton
2
Remove gufe key checks as part of the tests.
#358 opened Oct 4, 2024 by IAlibay Release 1.1
@dotsdl
[CI] CONDA CRON FAILURE macos-12 python 3.9
#357 opened Oct 4, 2024 by github-actions bot
[CI] CONDA CRON FAILURE macos-12 python 3.10
#356 opened Oct 4, 2024 by github-actions bot
[CI] CONDA CRON FAILURE macos-12 python 3.11
#355 opened Oct 4, 2024 by github-actions bot
[CI] CONDA CRON FAILURE ubuntu-latest python 3.9
#354 opened Oct 4, 2024 by github-actions bot
[CI] CONDA CRON FAILURE ubuntu-latest python 3.10
#353 opened Oct 4, 2024 by github-actions bot
[CI] CONDA CRON FAILURE ubuntu-latest python 3.11
#352 opened Oct 4, 2024 by github-actions bot
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
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
mapping affected by charge assignation
#333 opened Jul 26, 2024 by ijpulidos
Fix settings for upcoming changes to openff-models for pydantic >=2
#331 opened Jul 22, 2024 by IAlibay Release 2.0.0
@mikemhenry @IAlibay
Implement settings thermodynamic equality enhancement New feature or request
#329 opened Jun 25, 2024 by IAlibay
1
Add concept of samples to Protocol.create? enhancement New feature or request question Further information is requested
#328 opened Jun 25, 2024 by dotsdl
2
user-set partial charge warning priority-low
#330 opened Jun 25, 2024 by JenkeScheen
3
Allow for storing & retreiving PDBResidueInfo for SMCs
#327 opened Jun 8, 2024 by IAlibay
Define AlchemicalArchive object for use as archival artifact enhancement New feature or request
#323 opened May 31, 2024 by dotsdl
RDKit Mol doesn't preserve atom properties when pickled; impacts ExplicitMoleculeComponent and subclasses bug Something isn't working
#322 opened May 29, 2024 by dotsdl Release 1.1
1
@dotsdl
2
Add compression approach to Numpy arrays when passed through JSON encoder serialization
#321 opened May 28, 2024 by dotsdl Release 1.2
@atravitz
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