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michellab
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FreeEnergyNetworkAnalysis
Software for automated processing of alchemical free energy calculations
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changes for workshop so that the network can be analysed
#26
annamherz
closed
1 year ago
1
Citing (and license)
#25
JenkeScheen
closed
2 years ago
2
Feature: add replicates
#24
JenkeScheen
closed
3 years ago
0
Feat regress
#23
ppxasjsm
closed
3 years ago
0
Clarification on uncertainty estimates for dataset metrics
#22
jmichel80
opened
5 years ago
15
Bug fixes
#21
ppxasjsm
closed
5 years ago
0
Typo in script
#20
mark-mackey-cresset
closed
5 years ago
2
Fixes encoding, float tests and jupyter dependency
#19
ptosco
closed
5 years ago
2
Divide by zero error if network is perfect
#18
ppxasjsm
closed
5 years ago
4
Mult run fix
#17
ppxasjsm
closed
5 years ago
0
Small changes in relative binding free energies depending on the chosen reference ligand
#16
maxjump
closed
3 years ago
11
plotter has issues with x and y label and dockstrings
#15
ppxasjsm
closed
5 years ago
1
Bug fix
#14
ppxasjsm
closed
5 years ago
0
Kendall's Tau Error
#13
maxjump
closed
5 years ago
3
Write notebook
#12
ppxasjsm
closed
6 years ago
0
Feat kd conversion
#11
ppxasjsm
closed
6 years ago
0
autogenerate ipython notebook
#10
ppxasjsm
closed
5 years ago
1
tests for experiments
#9
ppxasjsm
closed
6 years ago
1
tests for plotting
#8
ppxasjsm
opened
6 years ago
0
Better formatted print options
#7
jmichel80
closed
7 years ago
4
Create autodoc with sphinx
#6
ppxasjsm
opened
7 years ago
0
Python 2 and 3 compatibility
#5
ppxasjsm
closed
6 years ago
1
recognition of different binding modes for same compounds
#4
ppxasjsm
closed
7 years ago
4
Automatic binding mode selection/calculation
#3
ppxasjsm
closed
7 years ago
1
fault-tolerance in network analyses
#2
jmichel80
opened
8 years ago
0
Heuristics for selecting number of windows
#1
jmichel80
opened
8 years ago
0