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Issues list

Charge correction: investigate other systems?
#38 opened Nov 17, 2023 by hannahbaumann
1
Charge correction: run a larger CDK2 radial network
#37 opened Nov 17, 2023 by hannahbaumann
1
Charge correction: investigate ion concentration?
#36 opened Nov 17, 2023 by hannahbaumann
1
Charge correction: effect of box size?
#35 opened Nov 17, 2023 by hannahbaumann
1
Consistency test for RFE charge correction
#34 opened Nov 17, 2023 by hannahbaumann
@hannahbaumann
Charge correction: longer simulations of CDK2?
#33 opened Nov 17, 2023 by hannahbaumann
2
Kartograf mapper, Lomap network, no element changes
#32 opened Nov 17, 2023 by hannahbaumann
1
Kartograf MST, element changes, openfe 0.14
#31 opened Nov 17, 2023 by hannahbaumann
1
Kartograf MST, no element changes, openfe 0.14
#30 opened Nov 17, 2023 by hannahbaumann
1
Prune bad edges from redundant networks
#29 opened Sep 5, 2023 by IAlibay
@IAlibay @hannahbaumann
Radial Network [Kartograf, smallest ligand center] medium-priority
#26 opened Aug 29, 2023 by IAlibay
[Lomap mapper, Lomap scorer, Lomap Network] benchmark high-priority submitted
#25 opened Aug 29, 2023 by IAlibay
@hannahbaumann
1
HiMap network [Lomap mapper, Lomap scorer] for tyk2, ptp1b, shp2 using 1/3 of sim time medium-priority submitted
#24 opened Aug 29, 2023 by hannahbaumann
@hannahbaumann
1
HiMap network [Lomap mapper, Lomap scorer] for tyk2, ptp1b, shp2 high-priority simulations completed
#23 opened Aug 29, 2023 by hannahbaumann
@hannahbaumann
[Perses mapper, Perses scorer, MST network (after sign flip correction)] benchmark high-priority submitted
#22 opened Aug 28, 2023 by hannahbaumann
@hannahbaumann
4
Non-equilibrium cycling benchmarks not-started
#21 opened Aug 22, 2023 by IAlibay
@hannahbaumann
HiMap networks w/ early termination not-started
#20 opened Aug 22, 2023 by IAlibay
Very short simulation benchmarks [Kartograf mapper, Lomap scorer, MST] not-started
#19 opened Aug 22, 2023 by IAlibay
@hannahbaumann
Add historical OpenFF 2.1 vs 2.0 benchmarking results
#18 opened Aug 22, 2023 by IAlibay
@IAlibay
Benchmark manually curated edges [Ken's edges]
#17 opened Aug 22, 2023 by IAlibay
@hannahbaumann
HiMap network benchmarks [Kartograf, Lomap scorer, n*ln(n) edges]
#16 opened Aug 22, 2023 by IAlibay
HiMap network [Kartograf mapper, Lomap scorer, Lomap edge number]
#15 opened Aug 22, 2023 by IAlibay
[Kartograf mapper, Lomap scorer, Lomap network] benchmark submitted
#14 opened Aug 22, 2023 by IAlibay
@hannahbaumann
3
[Lomap mapper, Lomap scorer, radial network] benchmark high-priority submitted
#13 opened Aug 22, 2023 by IAlibay
@hannahbaumann
1
Add Perses MST benchmark with Lomap scorer
#12 opened Aug 22, 2023 by IAlibay
ProTip! no:milestone will show everything without a milestone.