ExcitedStates/qfit-3.0

Issues

• Switch conda to mamba and enforce conda-forge

  #476 opened a month ago by stephaniewankowicz
  0

• Test CCTBX transformers on ligand synthetic data

  #470 opened a month ago by jessicaflowers
  0

• Numpy error in complete residue

  #468 opened a month ago by stephaniewankowicz
  0

• Issue with generating `multiconformer_model2.pdb` with example 3K0N

  #435 opened a month ago by sai-advaith
  2

• Clashing of side chain oxygens

  #465 opened 2 months ago by stephaniewankowicz
  0

• Get qFit to work with nucleotides

  #324 opened 2 months ago by stephaniewankowicz
  0

• Start qFit residue from multiple backbone positions

  #376 opened 2 months ago by stephaniewankowicz
  1

• SCIP Solver Error

  #410 opened 2 months ago by stephaniewankowicz
  0

• Improve bulk solvent level

  #447 opened 4 months ago by stephaniewankowicz
  0

• generate individual polder maps around residues or segments

  #439 opened 4 months ago by stephaniewankowicz
  0

• Work on Ligand BIC

  #336 opened 6 months ago by stephaniewankowicz
  2

• Create environment.yml file for conda install

  #345 opened 6 months ago by stephaniewankowicz
  0

• Future enhancement for qFit ligand

  #397 opened 9 months ago by jessicaflowers
  0

• Toggle RMSD cutoff values based on resolution

  #299 opened 2 years ago by stephaniewankowicz
  0

• qfit_ligand assigns occupancies in only a specific range (0.2-0.35):bug:

  #315 opened 6 months ago by ss199514
  2

• Issues installing qFit on M1 Mac

  #356 opened 6 months ago by stephaniewankowicz
  1

• qFit-ligand failed to produce any valid conformers

  #330 opened 6 months ago by ndmaduro
  1

• Improve implementation of open solvers for SBGrid

  #374 opened 6 months ago by stephaniewankowicz
  6

• B-factor attention sampling

  #381 opened 6 months ago by stephaniewankowicz
  1

• Installation in Fedora 39 not working?

  #401 opened 6 months ago by mysecondnameisdanger
  3

• what about anisotropic waters?

  #416 opened 6 months ago by mysecondnameisdanger
  1

• traceback when running qfit_final_refine_xray.sh

  #415 opened 7 months ago by mysecondnameisdanger
  2

• How do I tell qfit_final_refine_xray.sh what are the labels in my mtz file?

  #414 opened 7 months ago by mysecondnameisdanger
  3

• qfit_residue is missing

  #404 opened 8 months ago by jasonkey
  1

• Put REMARK in qFit PDB

  #406 opened 8 months ago by stephaniewankowicz
  0

• Install & Test open source optimization package

  #361 opened 9 months ago by stephaniewankowicz
  4

• Discussion: BIC equation (in paper) overestimates number of parameters, overpenalizes more complex solutions

  #333 opened 9 months ago by blake-riley
  3

• Re-work angle sampling to rotate 360

  #354 opened 9 months ago by stephaniewankowicz
  0

• Remove duplicative chi sampling

  #348 opened 9 months ago by stephaniewankowicz
  1

• Improve isotropic sampling directions for backbone

  #357 opened 9 months ago by stephaniewankowicz
  2

• Move aromatic sampling from sidechain to angle

  #384 opened 9 months ago by jessicaflowers
  1

• HETATMS missing from multiconformer_model2

  #392 opened 9 months ago by stephaniewankowicz
  0

• Test & improve metrics for removing low density conformations

  #346 opened a year ago by stephaniewankowicz
  2

• New angle sampling causing too many conformers

  #378 opened a year ago by stephaniewankowicz
  1

• :bug:

  #375 opened a year ago by stephaniewankowicz
  1

• test issue

  #373 opened a year ago by stephaniewankowicz
  0

• :bug:

  #368 opened a year ago by jmholton
  1

• Explore smaller rotamer window

  #347 opened a year ago by stephaniewankowicz
  0

• Duplicate HETATMS

  #355 opened a year ago by stephaniewankowicz
  0

• Restructure B-factors

  #353 opened a year ago by stephaniewankowicz
  0

• qFit-protein is sampling density from the symmetry mate

  #352 opened a year ago by aks-1113
  0

• Create a Read the Docs

  #350 opened a year ago by stephaniewankowicz
  0

• trailing hydrogens keeping altloc

  #320 opened a year ago by stephaniewankowicz
  0

• reconfigure qFit segment

  #301 opened a year ago by stephaniewankowicz
  1

• BIC looping values

  #329 opened a year ago by stephaniewankowicz
  2

• Run qFit on EM residues with q-score above 0.7

  #316 opened a year ago by stephaniewankowicz
  1

• The TUTORIAL link in README.md seems broken

  #342 opened a year ago by dacase
  3

• Create a test for qFit EM

  #338 opened a year ago by stephaniewankowicz
  0

• qFit does not sample backbone if segment is less than 7 residues long

  #331 opened 2 years ago by stephaniewankowicz
  0

• residue with improper altloc message when running qfit_final_refine_xray.sh

  #314 opened 2 years ago by dacase
  3