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OpenFreeEnergy
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openfe-benchmarks
MIT License
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more fixes to come later but this is good enough
#39
mikemhenry
closed
9 months ago
1
Charge correction: investigate other systems?
#38
hannahbaumann
opened
10 months ago
1
Charge correction: run a larger CDK2 radial network
#37
hannahbaumann
opened
10 months ago
1
Charge correction: investigate ion concentration?
#36
hannahbaumann
opened
10 months ago
1
Charge correction: effect of box size?
#35
hannahbaumann
opened
10 months ago
1
Consistency test for RFE charge correction
#34
hannahbaumann
opened
10 months ago
0
Charge correction: longer simulations of CDK2?
#33
hannahbaumann
opened
10 months ago
2
Kartograf mapper, Lomap network, no element changes
#32
hannahbaumann
opened
10 months ago
1
Kartograf MST, element changes, openfe 0.14
#31
hannahbaumann
opened
10 months ago
1
Kartograf MST, no element changes, openfe 0.14
#30
hannahbaumann
opened
10 months ago
1
Prune bad edges from redundant networks
#29
IAlibay
opened
1 year ago
0
Adding some more results
#28
hannahbaumann
opened
1 year ago
0
Add benchmark results for different protocols as json files
#27
hannahbaumann
closed
1 year ago
0
Radial Network [Kartograf, smallest ligand center]
#26
IAlibay
opened
1 year ago
0
[Lomap mapper, Lomap scorer, Lomap Network] benchmark
#25
IAlibay
opened
1 year ago
1
HiMap network [Lomap mapper, Lomap scorer] for tyk2, ptp1b, shp2 using 1/3 of sim time
#24
hannahbaumann
opened
1 year ago
1
HiMap network [Lomap mapper, Lomap scorer] for tyk2, ptp1b, shp2
#23
hannahbaumann
opened
1 year ago
0
[Perses mapper, Perses scorer, MST network (after sign flip correction)] benchmark
#22
hannahbaumann
opened
1 year ago
4
Non-equilibrium cycling benchmarks
#21
IAlibay
opened
1 year ago
0
HiMap networks w/ early termination
#20
IAlibay
opened
1 year ago
0
Very short simulation benchmarks [Kartograf mapper, Lomap scorer, MST]
#19
IAlibay
opened
1 year ago
0
Add historical OpenFF 2.1 vs 2.0 benchmarking results
#18
IAlibay
opened
1 year ago
0
Benchmark manually curated edges [Ken's edges]
#17
IAlibay
opened
1 year ago
0
HiMap network benchmarks [Kartograf, Lomap scorer, n*ln(n) edges]
#16
IAlibay
opened
1 year ago
0
HiMap network [Kartograf mapper, Lomap scorer, Lomap edge number]
#15
IAlibay
opened
1 year ago
0
[Kartograf mapper, Lomap scorer, Lomap network] benchmark
#14
IAlibay
opened
1 year ago
3
[Lomap mapper, Lomap scorer, radial network] benchmark
#13
IAlibay
opened
1 year ago
1
Add Perses MST benchmark with Lomap scorer
#12
IAlibay
opened
1 year ago
0
Add Perses MST benchmarks
#11
IAlibay
opened
1 year ago
0
[Kartograf mapper, Lomap Scorer, MST network] benchmark
#10
IAlibay
opened
1 year ago
1
[Lomap mapper, Lomap scorer, MST network] benchmark
#9
IAlibay
opened
1 year ago
1
Add perses star map data
#8
IAlibay
opened
1 year ago
0
Network -> LigandNetwork
#7
dotsdl
closed
1 year ago
4
RHFE systems
#6
RiesBen
closed
1 year ago
0
Small fix to use of `ProteinComponent`
#5
dotsdl
closed
1 year ago
3
Give the option to read mappings from file & maybe also the connections table
#4
IAlibay
opened
2 years ago
0
Squash tests using parametrize
#3
IAlibay
opened
2 years ago
0
Investigate duplicate numbered residue in thrombin PDB
#2
IAlibay
opened
2 years ago
0
Update README
#1
IAlibay
opened
2 years ago
0