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ExcitedStates
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qfit-3.0
qFit: Automated and unbiased multi-conformer models from X-ray and EM maps.
MIT License
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biorxiv -> eLife since that is what I mentioned in the release notes
#395
stephaniewankowicz
closed
5 months ago
0
Pushing DEV -> MAIN for qFit version 2024v1
#394
stephaniewankowicz
closed
5 months ago
0
Adding Hetatms in output of multiconformer_model2
#393
stephaniewankowicz
closed
5 months ago
0
HETATMS missing from multiconformer_model2
#392
stephaniewankowicz
opened
5 months ago
0
add get_lig_chain_res.py to setup.py
#391
stephaniewankowicz
closed
5 months ago
0
Making open OSQP solver default!
#390
stephaniewankowicz
closed
5 months ago
0
Split QP step into two in sample sidechain
#389
jessicaflowers
closed
5 months ago
0
Add rscc script
#388
stephaniewankowicz
closed
5 months ago
0
Updating Ligand Occupany script to extract average b-factor
#387
stephaniewankowicz
closed
5 months ago
0
Updating output multiconformer due to typo
#386
jessicaflowers
closed
5 months ago
0
384 move aromatic sampling from sidechain to angle
#385
jessicaflowers
closed
5 months ago
1
Move aromatic sampling from sidechain to angle
#384
jessicaflowers
closed
5 months ago
1
Solver Error Catches
#383
stephaniewankowicz
closed
5 months ago
0
Allow qFit to run with multiple backbone inputs
#382
stephaniewankowicz
closed
5 months ago
0
B-factor attention sampling
#381
stephaniewankowicz
closed
2 months ago
1
qFit water
#380
stephaniewankowicz
opened
7 months ago
0
change isotropic sampling directions in backbone
#379
jessicaflowers
closed
7 months ago
0
New angle sampling causing too many conformers
#378
stephaniewankowicz
closed
7 months ago
1
Make osqp/miosqp solvers install by default in setup.py
#377
blake-riley
closed
4 months ago
3
Start qFit residue from multiple backbone positions
#376
stephaniewankowicz
opened
7 months ago
0
:bug:
#375
stephaniewankowicz
closed
7 months ago
1
Improve implementation of open solvers for SBGrid
#374
stephaniewankowicz
closed
2 months ago
6
test issue
#373
stephaniewankowicz
closed
7 months ago
0
Removing the Phenix Aniso refinement option
#372
stephaniewankowicz
closed
8 months ago
0
Combine qFit residue into qFit protein
#371
stephaniewankowicz
closed
8 months ago
0
Correct crystal and scale info
#370
stephaniewankowicz
closed
8 months ago
0
Updating BIC hyperparameter
#369
stephaniewankowicz
closed
8 months ago
0
:bug:
#368
jmholton
closed
8 months ago
1
354 re work angle sampling to rotate 360
#367
jessicaflowers
closed
9 months ago
0
347 explore smaller rotamer window
#366
stephaniewankowicz
closed
9 months ago
0
updating chi sampling dof per iteration to 1
#365
stephaniewankowicz
closed
9 months ago
1
Updating python, numpy, pandas versions within tests
#364
stephaniewankowicz
closed
9 months ago
0
Re-implement open source solvers
#363
blake-riley
closed
8 months ago
2
Improved Error Message when CPLEX is not installed
#362
stephaniewankowicz
closed
10 months ago
0
Install & Test open source optimization package
#361
stephaniewankowicz
closed
4 months ago
4
Update README.md to include most recent paper
#360
stephaniewankowicz
closed
9 months ago
0
Moving M1 change to Main
#359
stephaniewankowicz
closed
11 months ago
0
updating numpy and python versions to work on M1 Macs
#358
stephaniewankowicz
closed
11 months ago
0
Improve isotropic sampling directions for backbone
#357
stephaniewankowicz
closed
5 months ago
2
Issues installing qFit on M1 Mac
#356
stephaniewankowicz
closed
2 months ago
1
Duplicate HETATMS
#355
stephaniewankowicz
opened
1 year ago
0
Re-work angle sampling to rotate 360
#354
stephaniewankowicz
closed
5 months ago
0
Restructure B-factors
#353
stephaniewankowicz
opened
1 year ago
0
qFit-protein is sampling density from the symmetry mate
#352
aks-1113
opened
1 year ago
0
Edit post qFit analysis scripts
#351
stephaniewankowicz
closed
9 months ago
0
Create a Read the Docs
#350
stephaniewankowicz
opened
1 year ago
0
Fixing Make Methyl post analysis script
#349
stephaniewankowicz
closed
9 months ago
0
Remove duplicative chi sampling
#348
stephaniewankowicz
closed
5 months ago
1
Explore smaller rotamer window
#347
stephaniewankowicz
closed
9 months ago
0
Test & improve metrics for removing low density conformations
#346
stephaniewankowicz
opened
1 year ago
2
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