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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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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
Create environment.yml file for conda install
#345
stephaniewankowicz
closed
2 months ago
0
qFit water!
#344
stephaniewankowicz
closed
7 months ago
0
342 tutorial link
#343
stephaniewankowicz
closed
1 year ago
0
The TUTORIAL link in README.md seems broken
#342
dacase
closed
1 year ago
3
Segment BIC criteria = nconfs
#341
stephaniewankowicz
closed
1 year ago
0
Create qFit EM test
#340
stephaniewankowicz
opened
1 year ago
0
Creating test for qFit EM
#339
stephaniewankowicz
closed
1 year ago
0
Create a test for qFit EM
#338
stephaniewankowicz
opened
1 year ago
0
Creating qFit version 3.3
#337
stephaniewankowicz
closed
1 year ago
0
Work on Ligand BIC
#336
stephaniewankowicz
closed
2 months ago
2
updating missing backbones
#335
stephaniewankowicz
closed
1 year ago
0
removing options and running labeler by itself.
#334
stephaniewankowicz
closed
1 year ago
1
Discussion: BIC equation (in paper) overestimates number of parameters, overpenalizes more complex solutions
#333
blake-riley
closed
5 months ago
3
updating function for rotamer to not miss chi 1!
#332
stephaniewankowicz
closed
1 year ago
0
qFit does not sample backbone if segment is less than 7 residues long
#331
stephaniewankowicz
opened
1 year ago
0
qFit-ligand failed to produce any valid conformers
#330
ndmaduro
closed
2 months ago
1
BIC looping values
#329
stephaniewankowicz
closed
1 year ago
2
Make BIC routine _actually_ select based on lowest BIC
#328
blake-riley
closed
1 year ago
0
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
opened
1 year 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
2 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 weeks ago
1
Update qFit CryoEM refinement
#308
stephaniewankowicz
closed
2 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
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