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OpenFreeEnergy
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openfe
The Open Free Energy toolkit
https://docs.openfree.energy
MIT License
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'raw' gather report should output all PU repeats
#884
frannerin
opened
22 hours ago
1
Use MBAR error as uncertainty with a single protocol repeat in RBFE
#883
frannerin
opened
1 day ago
8
`PersesAtomMapper` combined with minimal redundant networks can yield more than one edge/mapping connecting two ligands in a `LigandNetwork`
#882
dotsdl
opened
2 days ago
3
4-point water models fail with RBFE Protocol
#881
palominohernandez
closed
1 day ago
2
fix cmap import
#880
IAlibay
closed
2 days ago
1
Pin matplotlib to <3.9.0
#879
IAlibay
closed
2 days ago
2
CI fails with latest matplotlib
#878
IAlibay
closed
2 days ago
0
[pre-commit.ci] pre-commit autoupdate
#877
pre-commit-ci[bot]
closed
2 days ago
1
update urls to match new scheme + add micromamba install steps
#876
mikemhenry
closed
1 week ago
1
Review zenodo authors
#874
IAlibay
opened
2 weeks ago
0
add debug logging info
#873
mikemhenry
closed
2 weeks ago
2
[CLI] inspect command for json output files
#872
IAlibay
opened
2 weeks ago
0
Set PyMBAR solver to "robust" and use PyMBAR4
#871
hannahbaumann
opened
2 weeks ago
4
Using other versions of small ligand ff (GAFF) instead of the default one
#870
palominohernandez
opened
3 weeks ago
1
Using OPC water models for RBFE calculations
#869
palominohernandez
opened
3 weeks ago
3
Updated installation instructions for conda-lock
#867
mikemhenry
closed
3 weeks ago
1
Added how to install from conda-lock file
#866
mikemhenry
closed
3 weeks ago
1
Build osx x86 installers
#865
mikemhenry
closed
3 weeks ago
4
Issue with PyMBAR4
#864
jameseastwood
opened
3 weeks ago
0
Add install instructions for the conda lock files
#863
IAlibay
closed
3 weeks ago
0
Force the old LomapAtomMapper kwarg defaults on extra test
#862
IAlibay
closed
1 month ago
1
Test lomap 3.1.0
#861
mikemhenry
closed
1 month ago
1
Updated CHANGELOG for 1.0.1
#860
mikemhenry
closed
1 month ago
0
Add rever instructions to release instructions in the wiki
#859
IAlibay
opened
1 month ago
0
[DNM] Test main versions of our tools
#858
IAlibay
closed
1 month ago
2
Validate OpenFE working on latest of our key tools
#857
IAlibay
opened
1 month ago
0
Fix OpenFE tests to match main on Lomap
#856
IAlibay
closed
1 month ago
0
Test with main on Lomap dev branch
#855
IAlibay
closed
1 month ago
3
CalledProcessError: 9
#854
raitis-b
opened
1 month ago
2
add osx-arm64 py312 test
#853
mikemhenry
closed
1 month ago
6
raise a warning if a user supplies an unsupported key in a settings yaml
#852
mikemhenry
opened
1 month ago
0
Using customized force field for small molecules
#851
wenchangzhou-qtx
opened
1 month ago
8
[DNM] Test python 3.12
#850
mikemhenry
closed
1 month ago
5
[docs] find new home for `OpenFE_showcase_1_RBFE_of_T4lysozyme.ipynb` example
#849
mikemhenry
opened
2 months ago
0
mark gaff tests as xfail
#848
mikemhenry
closed
1 month ago
1
Add GAFF test (and GAFF skips) to CI
#847
mikemhenry
closed
1 month ago
19
Update zenodo CITATION.cff
#846
IAlibay
opened
2 months ago
3
Run through tutorial using 1.0 release
#845
jameseastwood
closed
2 months ago
3
Unpin rdkit on mypy
#844
IAlibay
closed
2 months ago
3
[docs] Showcase notebook failing to render
#843
IAlibay
closed
2 months ago
2
Get macos-12+, including osx-arm64 (i.e. macos-latest) runners working in CI
#842
IAlibay
opened
2 months ago
1
pin macos runners to macos-12
#841
mikemhenry
closed
2 months ago
4
Save the Rainforest
#839
mikemhenry
closed
2 months ago
3
fix installer
#838
mikemhenry
closed
2 months ago
3
[DNM] lower limit to openff version?
#837
mikemhenry
opened
2 months ago
4
Add a warning/note in the setup that protein inputs may need to be equilibrated before running RBFE?
#836
hannahbaumann
opened
2 months ago
1
docs: clarify long tests slightly
#834
richardjgowers
closed
2 months ago
1
Frequent "Should have \sum_n W_nk = 1" errors in analysis
#833
tlhr
opened
2 months ago
4
docs: refresh docs landing page
#832
richardjgowers
closed
2 months ago
1
don't test openfecli, it is flaky for some reason
#831
mikemhenry
closed
2 months ago
5
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