Skip to content

Issues: OpenFreeEnergy/openfe-benchmarks

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

33 Open 0 Closed
33 Open 0 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

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! Exclude everything labeled bug with -label:bug.