issues
search
choderalab
/
fah-xchem
Tools and infrastructure for automated compound discovery using Folding@home
MIT License
6
stars
3
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Integrate updated compound series spec, DiffNet analysis
#77
mcwitt
closed
4 years ago
2
Reduce bandwidth to S3 bucket?
#76
jchodera
opened
4 years ago
0
Fix dropped legend
#75
mcwitt
closed
4 years ago
1
Consider automating Free-Wilson QSAR analysis for each sprint
#74
jchodera
opened
4 years ago
0
Link Moonshot compounds in Science Dashboard
#73
jchodera
closed
4 years ago
0
Add rationale for sprint at top of Science Dashboard page
#72
jchodera
opened
4 years ago
0
Add links to Folding@home and the COVID Moonshot from Science Dashboard
#71
jchodera
opened
4 years ago
0
Generate PyMOL session file
#70
jchodera
opened
4 years ago
0
Integrate Molssi cookiecutter template
#69
mcwitt
closed
4 years ago
2
Make `{start|end}_pIC50` optional in JSON schema
#68
jchodera
opened
4 years ago
3
Cap progress bar at 100%
#67
mcwitt
closed
4 years ago
0
Add progress bar
#66
mcwitt
closed
4 years ago
1
Update compound series schema
#65
mcwitt
closed
4 years ago
12
Show reference molecule image and link to reference molecule on COVID Moonshot site at top of HTML page
#64
jchodera
opened
4 years ago
0
Better naming / more robust handling of unit conversions
#63
mcwitt
opened
4 years ago
0
Minor fixes to plots
#62
mcwitt
closed
4 years ago
1
Add timestamp to JSON output and all plots
#61
mcwitt
closed
4 years ago
2
Add bootstrapped clones plotting function
#60
glass-w
closed
4 years ago
2
Add link to analysis.json
#59
mcwitt
closed
4 years ago
0
Add progress bar to sprint web page
#58
jchodera
closed
4 years ago
0
Add analysis JSON link to webpage
#57
jchodera
closed
4 years ago
0
Date+time in all output
#56
hannahbrucemacdonald
closed
4 years ago
1
Framework example for non-star shaped analysis
#55
hannahbrucemacdonald
opened
4 years ago
9
Addition of a table plot to assess complex convergence
#54
glass-w
closed
4 years ago
8
Need table to help identify poor convergence
#53
glass-w
closed
4 years ago
4
Add DiffNet MLE analysis
#52
jchodera
closed
4 years ago
0
Add HTML report
#51
mcwitt
closed
4 years ago
13
Fix potential order mismatch, misalignment in convergence plot
#50
mcwitt
closed
4 years ago
0
Convergence plot is broken
#49
mcwitt
closed
4 years ago
0
Colour on relative free energy plots aren't matching
#48
hannahbrucemacdonald
closed
4 years ago
1
Adding plot of BAR overlap
#47
hannahbrucemacdonald
opened
4 years ago
0
Best structures are not being written
#46
jchodera
closed
4 years ago
6
Skip GEN, continue processing RUN if GEN does not have enough work values
#45
mcwitt
closed
4 years ago
0
Automatically create index.html for analysis directory and auto-push to S3
#44
jchodera
closed
4 years ago
1
Read fragment_id from transformation JSON
#43
jchodera
opened
4 years ago
0
Verify ligand identity in simulations
#42
jchodera
opened
4 years ago
0
Integrate postprocessing script into pipeline
#41
jchodera
closed
4 years ago
0
Integrate postprocessing pass
#40
jchodera
closed
4 years ago
3
RUN analysis is skipped if any GEN doesn't meet min_num_works threshold
#39
mcwitt
closed
4 years ago
1
Auto-push to fragalysis
#38
jchodera
opened
4 years ago
0
Converging on a file structure for organizing data for AWS Public Datasets Program
#37
jchodera
opened
4 years ago
0
Compute free energy results by GEN
#36
mcwitt
closed
4 years ago
6
Compute GEN-level free energy results
#35
mcwitt
closed
4 years ago
4
Automate plotting
#34
mcwitt
closed
4 years ago
13
Add plotting to analysis pipeline
#33
mcwitt
closed
4 years ago
0
Move configuration to JSON
#32
mcwitt
opened
4 years ago
11
Add --output option to specify output path for analysis json
#31
mcwitt
closed
4 years ago
0
[READY] Moving plotting functions from perses
#30
hannahbrucemacdonald
closed
4 years ago
1
Leave unreasonable relative free energies from analysis
#29
hannahbrucemacdonald
closed
4 years ago
2
Add index to ligands.pdf
#28
hannahbrucemacdonald
opened
4 years ago
1
Previous
Next