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OpenFreeEnergy
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IndustryBenchmarks2024
Repository for the 2024 OpenFE industry benchmark efforts
https://industrybenchmarks2024.readthedocs.io/en/latest/
MIT License
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Add protonation state instructions to PR template
#92
hannahbaumann
closed
2 days ago
0
Add protonation state check to PR template
#91
jameseastwood
closed
2 days ago
0
Add prepared systems by JB
#90
jbluck
opened
5 days ago
0
Add maestro instructions
#89
hannahbaumann
closed
2 days ago
1
Create a rough set of Maestro instructions for setting up systems
#88
IAlibay
closed
2 days ago
0
Update instructions to point to using conda-lock file with micromamba
#87
IAlibay
closed
2 days ago
1
Add micromamba instructions to loc file install docs
#86
mikemhenry
closed
4 days ago
3
Phase I: Preperation for JNK1, PTP1b, EGFR and Factor Xa
#85
RiesBen
opened
1 week ago
2
fix conda-lock install typo
#84
mikemhenry
closed
1 week ago
0
Draft cleanup results script
#83
mikemhenry
opened
1 week ago
2
Prepared inputs for cmet and hif2a merck datasets
#82
MCompChem
opened
2 weeks ago
4
update validation script link in docs
#81
IAlibay
closed
1 week ago
0
Improve various docs things
#80
IAlibay
closed
2 weeks ago
0
Quick fix of a typo
#79
mikemhenry
closed
2 weeks ago
0
Point to installation instructions from home page
#78
jameseastwood
closed
2 weeks ago
0
Updated installation instructions
#77
mikemhenry
closed
2 weeks ago
0
fix up run script to match quickrun better
#76
IAlibay
closed
2 weeks ago
2
Fix build warnings when building docs
#75
mikemhenry
closed
4 days ago
1
Update order of installation instructions
#74
jameseastwood
closed
2 weeks ago
0
Clean up a few things
#73
IAlibay
closed
3 weeks ago
0
industry-benchmarking-layout
#72
RiesBen
closed
2 weeks ago
5
Update .yml file name in run instructions based on James feedback
#71
hannahbaumann
closed
3 weeks ago
0
Slack channel #consortium-advisory-board?
#70
hannahbaumann
closed
2 weeks ago
2
Fix TOC tree
#69
hannahbaumann
closed
3 weeks ago
0
Fix table of contents in docs
#68
hannahbaumann
closed
3 weeks ago
0
Update front page [WIP]
#67
hannahbaumann
closed
3 weeks ago
1
Add installation instructions
#66
hannahbaumann
closed
3 weeks ago
0
Change run instructions to run each input json three times
#65
hannahbaumann
closed
3 weeks ago
3
Update run instructions
#64
hannahbaumann
closed
3 weeks ago
1
Fix number of frames being sub-selected in trajectory cleanup script
#63
IAlibay
closed
3 weeks ago
0
Work out how we handle triplicate simulations
#62
IAlibay
closed
3 weeks ago
4
QA instructions for the quickrun call script
#61
IAlibay
closed
2 weeks ago
0
Notebook for visualizing the LigandNetwork graphml
#60
IAlibay
opened
3 weeks ago
0
Do we need to keep 21 instead of 20 frames?
#59
IAlibay
closed
3 weeks ago
3
Update front page instructions to reflect benchmark kickoff
#58
IAlibay
closed
3 weeks ago
0
Document post-simulation clean up script
#57
IAlibay
opened
3 weeks ago
0
Test post-simulation clean up script
#56
IAlibay
opened
3 weeks ago
0
Document data retention policy
#55
IAlibay
closed
2 weeks ago
0
QA simulation instructions
#54
IAlibay
closed
2 weeks ago
0
Update & review phase 2 instructions to point to the run script and that a data cleaning script will be provided soon
#53
IAlibay
closed
2 weeks ago
0
QA preparation instructions
#52
IAlibay
closed
2 weeks ago
1
QA installation instructions
#51
IAlibay
closed
2 weeks ago
9
Verify that install works in an environment where conda's main channel is blocked
#50
IAlibay
closed
3 weeks ago
0
Verify status of single file installer
#49
IAlibay
closed
3 weeks ago
0
Create a post-simulation cleanup script
#48
IAlibay
opened
3 weeks ago
0
Add instructions for getting an OpenFE environment built.
#47
IAlibay
closed
3 weeks ago
0
Provide a conda-lock file
#46
IAlibay
closed
3 weeks ago
2
Cleanup script for trajectories
#45
hannahbaumann
closed
3 weeks ago
1
Trajectory file sub-sampling script
#43
hannahbaumann
closed
3 weeks ago
0
Add run instructions
#42
hannahbaumann
closed
3 weeks ago
0
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