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OpenFreeEnergy
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gufe
grand unified free energy by OpenFE
https://gufe.readthedocs.io
MIT License
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unpin numpy in conda-forge feedstock?
#248
IAlibay
closed
8 months ago
5
Automate the PyPi release of gufe?
#247
IAlibay
opened
11 months ago
1
Error when trying to read in phosphorylated threonine
#246
hannahbaumann
closed
11 months ago
3
Settings could take string inputs for unit Quantities
#253
richardjgowers
closed
6 months ago
1
[Question] ProtocolUnit key stability
#245
LilDojd
closed
11 months ago
3
Clarify "DAG dependency order" in docstrings
#244
Yoshanuikabundi
closed
11 months ago
2
Obtaining ligand names from Transformations in failed Tasks
#243
ijpulidos
opened
1 year ago
2
Switch to OFE theme
#242
Yoshanuikabundi
closed
12 months ago
1
adding mol name labels from ofe-name to mapping vis
#241
RiesBen
closed
10 months ago
3
Expand documentation on extends and extends_key for Protocol
#240
LilDojd
closed
11 months ago
2
[CI] CONDA CRON FAILURE ubuntu python 3.9
#239
github-actions[bot]
closed
1 year ago
0
[CI] CONDA CRON FAILURE ubuntu python 3.10
#238
github-actions[bot]
closed
1 year ago
0
[WIP] Adding multiMapping plots
#237
RiesBen
opened
1 year ago
0
Fix quantity array codec
#236
richardjgowers
closed
1 year ago
1
need encoder for numpy masked array
#235
richardjgowers
opened
1 year ago
2
[WIP DNM] Per-Unit Execution
#234
dwhswenson
opened
1 year ago
1
adding mol name to mapping figure?
#233
RiesBen
closed
10 months ago
3
Fix conda-cron
#232
IAlibay
closed
1 year ago
1
ci: update micromamba action
#231
richardjgowers
closed
1 year ago
1
Fixes ProtocolResult.from_dict
#230
richardjgowers
closed
1 year ago
2
RelativeHybridTopologyProtocolResult does not round trip through to_dict/from_dict
#229
richardjgowers
closed
1 year ago
0
Add NPY dtype codec
#228
IAlibay
closed
11 months ago
11
Versioning and migration for `GufeTokenizable`s
#227
dwhswenson
closed
10 months ago
9
test pydantic v2
#226
mikemhenry
closed
1 year ago
3
support pydantic v1 and v2
#225
mikemhenry
closed
1 year ago
1
docs: fixup docs on enlarge graph
#224
richardjgowers
closed
1 year ago
0
Clarify `ProtocolDAG` docstrings
#223
Yoshanuikabundi
closed
11 months ago
1
Add support for capturing instrumentation data in ProtocolUnitResult
#222
jchodera
opened
1 year ago
1
multi-GPU execution for single `ProtocolDAG`
#221
dotsdl
opened
1 year ago
0
Improve docstrings as needed for OpenFE
#220
Yoshanuikabundi
closed
1 year ago
4
Add checks for partial charges
#219
IAlibay
closed
1 year ago
1
rdkit MolFromMol2File function assigns "wrong" tautomer, tough this seems to get corrected in the SmallMoleculeComponent
#302
hannahbaumann
opened
1 year ago
1
Issue 217 ligand network no edges
#218
richardjgowers
closed
1 year ago
1
LigandNetwork with no edges raises TypeError
#217
richardjgowers
closed
1 year ago
0
Prevent `_GufeTozenizableMeta.__call__` from overwriting signature of `__init__`
#216
Yoshanuikabundi
closed
1 year ago
1
Always raise, don't swallow exception, if exception is `KeyboardInterrupt` in `ProtocolUnit.execute`
#215
dotsdl
closed
1 year ago
3
FEAT: add LigandNetwork.is_connected() method
#214
richardjgowers
closed
1 year ago
1
Pin autodoc_pydantic
#213
IAlibay
closed
1 year ago
4
Support Protein Mutations
#212
mikemhenry
opened
1 year ago
7
Protocol Atom Mapper Assumptions
#211
mikemhenry
closed
6 months ago
12
Transformation docstrings fixes
#210
Yoshanuikabundi
closed
1 year ago
1
proteincomponent: tweak conversions to/from openmm/rdkit
#209
richardjgowers
closed
1 year ago
1
Makes start_time, end_time optional args for ProtocolUnitResult
#208
dotsdl
closed
1 year ago
1
Have a `from_pdb_string` and `to_pdb_string` method in `ProteinComponent`?
#207
hmacdope
closed
11 months ago
4
Pin openff-units, pint to avoid typing issues
#206
dwhswenson
closed
1 year ago
1
Clear partial charges or allow them only if asked for
#205
IAlibay
opened
1 year ago
0
LigandNetwork.to_*_alchemical_network
#204
dwhswenson
closed
1 year ago
1
Issue 192 execute dag restarts
#203
richardjgowers
closed
1 year ago
1
nontetrahedral SmallMoleculeComponent
#202
richardjgowers
closed
1 year ago
1
AttributeError with GUFE 0.8 + RDKit 2022
#201
craabreu
closed
1 year ago
5
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