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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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Unify map extraction: use --padding option (and default value) in QFitSegment
#327
blake-riley
closed
1 year ago
0
Correct sample_b() implementation
#326
blake-riley
closed
1 year ago
0
update BIC to reflect paper
#325
stephaniewankowicz
closed
1 year ago
1
Get qFit to work with nucleotides
#324
stephaniewankowicz
closed
1 month ago
0
Output ligand inserted in pdb
#323
ss199514
closed
1 year ago
1
177-qFit to work for EM with appropriate SF
#322
stephaniewankowicz
closed
1 year ago
0
updating write intermediate conformers argument
#321
stephaniewankowicz
closed
1 year ago
0
trailing hydrogens keeping altloc
#320
stephaniewankowicz
closed
1 year ago
0
updating documentation
#319
stephaniewankowicz
closed
1 year ago
0
updating OXT issues
#318
stephaniewankowicz
closed
1 year ago
0
qscore cutoff option for EM structures
#317
stephaniewankowicz
closed
1 year ago
0
Run qFit on EM residues with q-score above 0.7
#316
stephaniewankowicz
closed
1 year ago
1
qfit_ligand assigns occupancies in only a specific range (0.2-0.35):bug:
#315
ss199514
closed
5 months ago
2
residue with improper altloc message when running qfit_final_refine_xray.sh
#314
dacase
closed
1 year ago
3
update refinement protocol
#313
stephaniewankowicz
closed
1 year ago
0
B-factor sampling for qFit Ligand
#312
stephaniewankowicz
closed
1 year ago
0
Updating hardcoded alt locs in backbone collapse
#311
stephaniewankowicz
closed
1 year ago
0
adding target weight params to final refine
#310
stephaniewankowicz
closed
1 year ago
0
updated blackend cctbx changes
#309
natechols
closed
3 months ago
1
Update qFit CryoEM refinement
#308
stephaniewankowicz
closed
5 months ago
0
create all rotamers script
#307
stephaniewankowicz
closed
1 year ago
0
301 reconfigure qfit segment
#306
stephaniewankowicz
closed
1 year ago
0
clean up code
#305
stephaniewankowicz
closed
1 year ago
0
301 re create refinement script to group occupancy of segment alt locs
#304
stephaniewankowicz
closed
1 year ago
0
adding order solvent picking in refinement
#303
stephaniewankowicz
closed
1 year ago
0
normalize occupancy re-implementation
#302
stephaniewankowicz
closed
1 year ago
0
reconfigure qFit segment
#301
stephaniewankowicz
closed
1 year ago
1
more refinement errors
#300
stephaniewankowicz
closed
1 year ago
0
Toggle RMSD cutoff values based on resolution
#299
stephaniewankowicz
opened
1 year ago
0
adding flag to only run qFit segment
#298
stephaniewankowicz
closed
1 year ago
0
adding reduce failure flag
#297
stephaniewankowicz
closed
1 year ago
0
move where we add hydrogens to after while loop
#296
stephaniewankowicz
closed
1 year ago
0
refinement always failing due to reduce error
#295
stephaniewankowicz
closed
1 year ago
1
Rename TUTORIAL.md to README.md
#294
stephaniewankowicz
closed
1 year ago
0
qFit residues going into neighboring density
#293
stephaniewankowicz
opened
1 year ago
0
make qfit more deterministic
#292
dhogan-io
closed
1 year ago
0
Implementing faster qFit Ligand test
#291
stephaniewankowicz
closed
1 year ago
0
Duplicate conformations not collapsed in qfit_protein output-2NLV Tyr18, ChainA
#290
ss199514
opened
1 year ago
0
Add in B-factor sampling
#289
stephaniewankowicz
closed
1 year ago
0
removing ligand specifying line in MIQP
#288
stephaniewankowicz
closed
1 year ago
0
fixing b-factor culling error
#287
stephaniewankowicz
closed
1 year ago
0
qFit ligand is not being tested.
#286
stephaniewankowicz
closed
1 year ago
0
fixed b-factor culling bug
#285
JonathanHB
closed
1 year ago
1
Black dev updated
#284
dhogan-io
closed
1 year ago
0
blackened dev
#283
dhogan-io
closed
1 year ago
0
qfit_ligand throwing TypeError:TypeError: _solve() got an unexpected keyword argument 'ligand'
#282
ss199514
closed
1 year ago
1
change rmsd cutoff in qFit segment
#281
stephaniewankowicz
closed
1 year ago
0
tab error in normalize occ
#280
stephaniewankowicz
closed
1 year ago
0
change normalized_arr to arr
#279
stephaniewankowicz
closed
1 year ago
0
Improve the example folder and README file
#278
ashrayar
closed
1 year ago
0
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