issues
search
OpenFreeEnergy
/
IndustryBenchmarks2024
Repository for the 2024 OpenFE industry benchmark efforts
https://industrybenchmarks2024.readthedocs.io/en/latest/
MIT License
1
stars
5
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Add run instructions
#42
hannahbaumann
closed
4 weeks ago
0
Adding ligand prep instructions
#41
hannahbaumann
closed
3 weeks ago
3
Get an overview of "duplicate" nodes in input datasets
#40
IAlibay
closed
4 weeks ago
0
Add test for input validation of a protein with PTM
#39
hannahbaumann
closed
4 weeks ago
6
Add dir for missing datasets
#38
hannahbaumann
closed
1 month ago
0
Update README
#37
hannahbaumann
closed
1 month ago
0
Fix announcement on front page docs
#36
IAlibay
closed
1 month ago
0
Add validation scrip test for PTMs
#35
IAlibay
closed
4 weeks ago
1
Create RBFE simulation run script
#34
IAlibay
closed
3 weeks ago
1
Public benchmarks: create a benchmark analysis plan
#33
IAlibay
opened
1 month ago
4
Decide on ligand preparation approach for public benchmark set
#32
IAlibay
closed
3 weeks ago
0
Script to plan RBFE alchemical networks
#31
hannahbaumann
closed
3 weeks ago
2
Update utility script instructions to point to the full python script.
#30
IAlibay
closed
1 month ago
0
Review instructions for ligands selection
#29
IAlibay
closed
3 weeks ago
1
List of properties and results, we want to extract from benchmarking
#28
RiesBen
closed
2 weeks ago
0
Update `input_validation` to `input_validation.py` in the input validation
#27
IAlibay
closed
1 month ago
0
Collecting Scorer Data
#44
RiesBen
closed
3 weeks ago
3
Update contribution instructions to work from fork instead of a direct branch
#26
IAlibay
closed
1 month ago
0
Change instructions to create fork first
#25
hannahbaumann
closed
1 month ago
0
Reorganize things
#24
IAlibay
closed
2 months ago
1
Change theme
#23
IAlibay
closed
1 month ago
0
Add table of contents
#22
IAlibay
closed
1 month ago
0
Change structures directory details / layout
#21
IAlibay
closed
1 month ago
0
Add PR template
#20
IAlibay
closed
2 months ago
0
Phase 1-4 instructions
#19
hannahbaumann
closed
2 months ago
1
Add claimed systems
#18
hannahbaumann
closed
2 months ago
0
Contributing inputs section
#17
hannahbaumann
closed
2 months ago
1
Add input validation MD script
#16
IAlibay
closed
2 months ago
5
Input preparation and contribution instructions
#15
hannahbaumann
closed
2 months ago
0
Test the RTD build with some truth
#14
IAlibay
closed
2 months ago
0
Get RTD build going
#13
IAlibay
closed
2 months ago
2
Deploy docs via RTD
#12
IAlibay
closed
2 months ago
0
Add CONTRIBUTING.md
#11
IAlibay
closed
2 months ago
1
Add list of claimed systems
#10
IAlibay
closed
2 months ago
1
Update README
#9
IAlibay
closed
1 month ago
0
Add phase 1->4 instructions
#8
IAlibay
closed
1 month ago
0
Add reviewer instructions
#7
IAlibay
opened
2 months ago
2
Add directory layout for inputs to be deposited
#6
IAlibay
closed
1 month ago
1
Add input preparation & contribution instructions
#5
IAlibay
closed
2 months ago
2
Add short MD simulation utility script
#4
IAlibay
closed
2 months ago
0
Add PR template for input file submission
#3
IAlibay
closed
2 months ago
0
Add FAQ issue template
#2
IAlibay
opened
2 months ago
0
Add schrodinger public benchmark v2.0 inputs
#1
IAlibay
closed
2 months ago
2
Previous