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OpenFreeEnergy
/
cinnabar
Package for consistent reporting of relative free energy results
MIT License
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Linear regression (R2) fails when boostrapping on very few data points
#124
IAlibay
opened
1 month ago
0
wrong estimates with FEMap with single experimental value
#123
ijpulidos
opened
3 months ago
2
Add fraction best ligands metric
#122
matthewtwarren
opened
4 months ago
2
[WIP]: starting implementing classification metrics.
#121
RiesBen
opened
5 months ago
2
MLE ddG errors != calculated ddG errors for open cycle
#120
jeremyaq
opened
5 months ago
0
some work on API docs
#119
richardjgowers
closed
8 months ago
1
Update changelog docs
#118
IAlibay
opened
8 months ago
0
Add userguide docs
#117
IAlibay
opened
8 months ago
0
Update API docs
#116
IAlibay
closed
8 months ago
0
[WIP] Issue 109 base estimator class
#115
richardjgowers
opened
10 months ago
2
adds Add operator to FEMap
#114
richardjgowers
closed
10 months ago
1
Add cycle edge
#113
hannahbaumann
closed
10 months ago
3
Adds FEMap To/from networkx
#112
richardjgowers
closed
11 months ago
1
add option for get_absolute_dataframe to shift values
#111
richardjgowers
opened
11 months ago
1
FEMap add to/from networkx method
#110
richardjgowers
closed
11 months ago
0
base class for MLE estimation-like methods
#109
richardjgowers
opened
11 months ago
0
make FEMap a gufe tokenizable
#108
richardjgowers
opened
11 months ago
4
Add functions to calculate cycle closure
#107
hannahbaumann
opened
11 months ago
2
add controllable guidelines on plots
#106
richardjgowers
opened
11 months ago
0
Versioneer causing failures on conda-forge builds
#105
richardjgowers
closed
11 months ago
1
Seaborn calls in WhyNotToUseR2ForDDG notebook fail
#104
richardjgowers
opened
12 months ago
0
Add plot_bar to plotly example notebook
#103
richardjgowers
opened
12 months ago
0
Update readme and examples
#102
IAlibay
opened
12 months ago
0
not catching node name mismatch
#101
JenkeScheen
opened
1 year ago
3
Switch to OFE theme
#100
Yoshanuikabundi
closed
1 year ago
2
refactoring bootstrap stats
#99
RiesBen
closed
1 year ago
2
update RTD badge & fix doc url
#98
mikemhenry
closed
1 year ago
1
Error of exactly zero will trigger SVD failure when generating absolute values
#97
IAlibay
opened
1 year ago
0
fix badge URL
#96
mikemhenry
closed
1 year ago
3
Fix Read the Docs Builds
#95
mikemhenry
closed
1 year ago
1
readthedocs is deeply unhappy
#94
richardjgowers
closed
1 year ago
0
the value of the x/y axis from plot_DGs function does not reflect the true DGs
#93
wenchangzhou-qtx
opened
1 year ago
6
convert IC50 to DG
#92
hannahbaumann
closed
1 year ago
2
Readthedocs yaml
#91
richardjgowers
closed
1 year ago
0
add readthedocs yaml
#90
richardjgowers
closed
1 year ago
0
Refactor stats into base and derived class so we can drop in different MLE solvers?
#89
jchodera
opened
1 year ago
1
[Question] Allow arbitrary xy tick frequency when plotting
#88
kntkb
opened
1 year ago
0
Compare different systems/targets in a single plot
#87
ijpulidos
opened
1 year ago
0
feature: error per cycle graph
#86
richardjgowers
opened
1 year ago
0
don't codecov on cron builds
#85
richardjgowers
closed
1 year ago
1
remove AbsoluteMeasurement concept
#84
richardjgowers
closed
1 year ago
5
add get_absolute and get_relative accessors
#83
richardjgowers
closed
1 year ago
2
Easier exposure for calculations where there isn't experimental data to compare against
#82
hannahbruce
opened
1 year ago
2
Try to fix rtd
#81
IAlibay
closed
1 year ago
2
Testing CI
#80
IAlibay
closed
1 year ago
3
remove linux py3.7 from matrix, bump osx to 3.9
#79
richardjgowers
closed
1 year ago
1
Allow control of marker size (and other aspects of plt.scatter)
#78
zhang-ivy
closed
1 year ago
2
Add tests for plotting functions
#77
zhang-ivy
closed
1 year ago
1
Fix test_confidence_interval_edge_case
#76
zhang-ivy
closed
1 year ago
1
Effect of centralizing
#75
djhuggins
opened
1 year ago
0
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