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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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Use old transformer
#448
jessicaflowers
opened
10 hours ago
1
Improve bulk solvent level
#447
stephaniewankowicz
opened
1 day ago
0
Replace protein example
#446
stephaniewankowicz
opened
3 days ago
0
removing WARNING
#445
stephaniewankowicz
closed
5 days ago
0
fixing imports with new file structures
#444
stephaniewankowicz
closed
5 days ago
0
Transformer improvements
#443
natechols
opened
1 week ago
0
Refinement changes
#442
stephaniewankowicz
closed
1 week ago
0
Create get_smiles.py
#441
jessicaflowers
closed
1 week ago
0
remove _solve_qp_and_update_conformers
#440
stephaniewankowicz
closed
2 weeks ago
0
generate individual polder maps around residues or segments
#439
stephaniewankowicz
opened
2 weeks ago
0
Update qfit.py
#438
stephaniewankowicz
closed
2 weeks ago
0
completely remove old transformer code and C extension
#437
natechols
closed
3 weeks ago
0
Fix Cryo-EM input without symmetry
#436
natechols
closed
3 weeks ago
0
Issue with generating `multiconformer_model2.pdb` with example 3K0N
#435
sai-advaith
opened
4 weeks ago
2
typo in yml file name
#434
stephaniewankowicz
closed
1 month ago
0
Parallel ligand
#433
jessicaflowers
closed
1 month ago
1
Update ligand test
#432
jessicaflowers
closed
1 month ago
0
set ci to use macos-13
#431
dhogan-io
closed
1 month ago
0
Update em example
#430
stephaniewankowicz
closed
2 months ago
0
Use deposited conformers if clashes
#429
stephaniewankowicz
closed
2 months ago
0
Update README.md
#428
stephaniewankowicz
closed
2 months ago
0
Edit test to fix macOS issues
#427
stephaniewankowicz
closed
1 month ago
0
New qfit ligand
#426
jessicaflowers
closed
1 month ago
3
update order of readme
#425
stephaniewankowicz
closed
2 months ago
0
Fix Complete Residue
#424
stephaniewankowicz
closed
2 months ago
0
install using enviornment.yml
#423
stephaniewankowicz
closed
2 months ago
0
update to be compatible with mac os for tests
#422
stephaniewankowicz
closed
2 months ago
0
Update README.md
#421
stephaniewankowicz
closed
2 months ago
0
Implement maxpool sampling
#420
stephaniewankowicz
closed
2 months ago
0
split QP into 3000 conformers
#419
stephaniewankowicz
closed
2 months ago
0
re-write em refinement
#418
stephaniewankowicz
closed
2 months ago
0
update default labels
#417
stephaniewankowicz
closed
2 months ago
0
what about anisotropic waters?
#416
mysecondnameisdanger
closed
2 months ago
1
traceback when running qfit_final_refine_xray.sh
#415
mysecondnameisdanger
closed
3 months ago
2
How do I tell qfit_final_refine_xray.sh what are the labels in my mtz file?
#414
mysecondnameisdanger
closed
3 months ago
3
Add calc rscc to setup.py
#413
stephaniewankowicz
closed
3 months ago
0
re-implementing conda & M1 instructions
#412
stephaniewankowicz
closed
3 months ago
0
Add em to README.md example
#411
stephaniewankowicz
closed
3 months ago
0
SCIP Solver Error
#410
stephaniewankowicz
opened
3 months ago
0
Add p flag
#409
stephaniewankowicz
closed
3 months ago
0
update for CVXPY citation
#408
stephaniewankowicz
closed
4 months ago
0
404 qfit residue is missing
#407
stephaniewankowicz
closed
4 months ago
0
Put REMARK in qFit PDB
#406
stephaniewankowicz
opened
4 months ago
0
Create calc_OP_ensemble.py
#405
stephaniewankowicz
opened
4 months ago
0
qfit_residue is missing
#404
jasonkey
closed
4 months ago
1
split qp with a default threshold of 3000
#403
dhogan-io
closed
2 months ago
0
Cvxpy reduce main
#402
dhogan-io
closed
4 months ago
1
Installation in Fedora 39 not working?
#401
mysecondnameisdanger
closed
2 months ago
3
add CVXPYSolver
#400
stephaniewankowicz
closed
4 months ago
1
improve help message for solvers
#399
stephaniewankowicz
closed
4 months ago
0
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