ExcitedStates qfit-3.0 issues

ExcitedStates / qfit-3.0

qFit: Automated and unbiased multi-conformer models from X-ray and EM maps.

MIT License

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issues

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fixing imports with new file structures

#444 stephaniewankowicz opened 2 days ago
0
Transformer improvements

#443 natechols opened 2 days ago
0
Refinement changes

#442 stephaniewankowicz closed 2 days ago
0
Create get_smiles.py

#441 jessicaflowers closed 2 days ago
0
remove _solve_qp_and_update_conformers

#440 stephaniewankowicz closed 1 week ago
0
generate individual polder maps around residues or segments

#439 stephaniewankowicz opened 1 week ago
0
Update qfit.py

#438 stephaniewankowicz closed 6 days ago
0
completely remove old transformer code and C extension

#437 natechols closed 2 weeks ago
0
Fix Cryo-EM input without symmetry

#436 natechols closed 2 weeks ago
0
Issue with generating `multiconformer_model2.pdb` with example 3K0N

#435 sai-advaith opened 3 weeks ago
2
typo in yml file name

#434 stephaniewankowicz closed 3 weeks ago
0
Parallel ligand

#433 jessicaflowers closed 3 weeks 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 1 month ago
0
Use deposited conformers if clashes

#429 stephaniewankowicz closed 1 month ago
0
Update README.md

#428 stephaniewankowicz closed 1 month 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 2 months ago
2
How do I tell qfit_final_refine_xray.sh what are the labels in my mtz file?

#414 mysecondnameisdanger closed 2 months ago
3
Add calc rscc to setup.py

#413 stephaniewankowicz closed 2 months ago
0
re-implementing conda & M1 instructions

#412 stephaniewankowicz closed 2 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 3 months ago
0
404 qfit residue is missing

#407 stephaniewankowicz closed 4 months ago
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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
fix argparse error in qfit_ligand.py

#398 jessicaflowers closed 5 months ago
0
Future enhancement for qFit ligand

#397 jessicaflowers opened 5 months ago
0
add find_close_residues.py to setup.py

#396 stephaniewankowicz closed 5 months ago
0
biorxiv -> eLife since that is what I mentioned in the release notes

#395 stephaniewankowicz closed 5 months ago
0