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choderalab
/
fah-xchem
Tools and infrastructure for automated compound discovery using Folding@home
MIT License
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Ensure Fragalysis protein uploads don't contain hydrogen atoms
#127
glass-w
opened
3 years ago
1
Update activity data daily
#126
jchodera
closed
2 years ago
5
Asynchronously handle fragalysis upload?
#125
jchodera
opened
3 years ago
4
Don't regenerate plots or snapshots that don't need to be updated
#124
jchodera
closed
2 years ago
3
Correctly format analysis.json
#123
glass-w
opened
3 years ago
0
Identify snapshots with work outliers
#122
jchodera
opened
3 years ago
0
Add "Retrospective" tab to dashboard
#121
glass-w
closed
3 years ago
6
Creating new fah-xchem env is slow using conda
#120
glass-w
opened
3 years ago
0
Upload sprint results to fragalysis
#119
glass-w
closed
3 years ago
4
add filtered transformations tab
#118
glass-w
closed
3 years ago
1
Name downloadable PDB,SDF files for individual RUNs for the corresponding RUN
#117
jchodera
opened
3 years ago
0
Add hover-over functionality for Sprint 5 dashboard
#116
glass-w
closed
3 years ago
2
add hover-over descriptions
#115
glass-w
closed
3 years ago
6
Speed up analysis passes
#114
jchodera
opened
3 years ago
0
Push snapshots to fragalysis
#113
jchodera
closed
3 years ago
1
Extract ensemble of bound poses or trajectories
#112
jchodera
opened
3 years ago
0
Determine how to deal with transformations with high GEN-to-GEN variation
#111
jchodera
opened
3 years ago
0
Fix stereochemistry preparation pipeline issue
#110
jchodera
opened
3 years ago
1
Create a "Confident Transformations" tab to display only transformations with stable estimates
#109
jchodera
closed
3 years ago
1
Add "Retrospective" tab to dashboard
#108
jchodera
opened
3 years ago
0
Determine why only ~6K out of ~15K transformations appear in dashboard
#107
jchodera
opened
3 years ago
0
Generate synthetic data for dashboard testing
#106
glass-w
opened
3 years ago
0
Add hyperlinked (or hover-over) descriptions of what different columns mean
#105
jchodera
closed
3 years ago
4
Refactor generate_report to focus on compounds rather than transformations
#104
jchodera
opened
3 years ago
0
Micrrostate free energies are incorrect
#103
jchodera
closed
3 years ago
1
Fix compound free energy estimates from diffnet
#102
jchodera
closed
3 years ago
1
Fix ligands.{csv,sdf,pdf} for Sprint 5
#101
jchodera
opened
3 years ago
0
Updates for Sprint 5
#100
jchodera
closed
3 years ago
3
Have JSON file specify path to reference protein structure
#99
jchodera
opened
3 years ago
0
update yaml to arsenic 0.1.0
#98
glass-w
closed
3 years ago
2
Update arsenic interface
#97
jchodera
closed
3 years ago
1
Add schema docs
#96
glass-w
closed
3 years ago
3
Discussing JSON spec for analyzed sprints
#95
jchodera
opened
3 years ago
5
Preserve reagent ID names in ligands.{csv,sdf} files
#94
jchodera
opened
3 years ago
0
Include original PostEra ID (without warts) in CSV
#93
jchodera
opened
3 years ago
0
Update arsenic MLE usage to stable API
#92
jchodera
opened
3 years ago
0
Debug discrepancies between microstate absolute free energies and compound free energies in compound view
#91
jchodera
opened
3 years ago
0
Add downloadable CSV file at top of each page
#90
jchodera
opened
3 years ago
0
List absolute free energies, pIC50s, and IC50s for all compounds and microstates
#89
jchodera
opened
3 years ago
0
Update ligands.{csv,sdf,pdf} on front page to be top compounds and microstates
#88
jchodera
opened
3 years ago
0
Add documentation for initial release
#87
mcwitt
closed
3 years ago
1
Add option to JSON to filter out molecules with SMARTS matches
#86
jchodera
opened
3 years ago
0
Decouple BAR free energy and DiffNet analysis
#85
mcwitt
opened
3 years ago
0
Add pIC50 and IC50 to ligands.sdf file and fragalysis upload
#84
jchodera
opened
3 years ago
0
Show first-pass results even if no experimental data is available
#83
jchodera
opened
3 years ago
0
Store first-pass DeltaG as well as second-pass (including experimental data) in JSON
#82
jchodera
closed
3 years ago
0
Show predicted pIC50s and IC50s as well for compounds and microstates views
#81
jchodera
opened
3 years ago
0
Experimental free energies at the microstate level
#80
mcwitt
closed
3 years ago
5
Science Dash improvements
#79
mcwitt
closed
3 years ago
0
Jupyter notebook: predicting the energy of a sprint's compounds before they are simulated
#78
MyGithubNotYours
opened
3 years ago
3
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