gbouvignies/ChemEx

Issues

• Contraints on PB in cpmg_ch3_mq

  #290 opened 6 days ago by OEnny09
  2

• some R1 values constrained by default?

  #216 opened 17 days ago by HWaymentSteele
  4

• Chemex fits look weird

  #283 opened a month ago by sucha1512
  1

• Parallelization

  #54 opened 5 months ago by dragonriderCO
  2

• CEST processing: two states with identical unbound chemical shifts, but different bound state chemical shifts

  #64 opened 5 months ago by FrederikTheisen
  4

• How can the experiment files be modified for "a+b" detection instead of individial states "a" or "b"?

  #174 opened 5 months ago by aj-265
  2

• Feature: Adjustable weighting of datasets

  #52 opened 5 months ago by viochemist
  1

• X11 dependence can cause chemex and terminal to hang

  #50 opened 5 months ago by viochemist
  1

• Ks p-value

  #75 opened 5 months ago by smzaharias
  1

• Negative AIC?

  #45 opened 5 months ago by viochemist
  6

• Fitting errors in Chemex v2024.05.2 with MC and BS syntaxes

  #244 opened 5 months ago by cpmgnmr
  2

• Freezing observed when changing the parameter `sw` in the module `pick_cest`

  #236 opened 5 months ago by gbouvignies
  0

• ImportError in ChemEx with Matplotlib 3.9

  #233 opened 5 months ago by gbouvignies
  0

• pick_cest program does not launch (fix suggested)

  #229 opened 5 months ago by FrederikTheisen
  1

• pB issue in output files for 15N CEST

  #211 opened 8 months ago by jbNa95
  0

• Residue-specific fitting 13C MQ CPMG

  #209 opened 8 months ago by OEnny09
  0

• Grid search error (15N CEST fitting)

  #196 opened 9 months ago by MsMorozka
  6

• pydantic error

  #195 opened 9 months ago by gpmejias
  4

• [Bug] File path automatically read and written as lowercase, which causes example files to unexpectedly terminate.

  #175 opened a year ago by chemlzh
  1

• missing 1 required positional argument: 'params'

  #167 opened a year ago by BodhisatwaNandi
  3

• Need a clean way to stop grid searches

  #60 opened 2 years ago by viochemist
  2

• BUG: wrong XI ratios in nmr/constants.py

  #62 opened 2 years ago by viochemist
  0

• Error in fresh pip install: daal=2021.4.0

  #61 opened 2 years ago by viochemist
  5

• examples failed after install

  #58 opened 2 years ago by Gerardwx
  1

• In experiments.toml file: ''type'' must be provided ?

  #53 opened 2 years ago by paulschanda
  2

• Extremely high R2B values and filter_offset/filter_bandwidth

  #49 opened 2 years ago by smzaharias
  0

• The "easy" install method is outdated

  #59 opened 2 years ago by viochemist
  2

• CEST multiple B1 field strengths possible?

  #63 opened 2 years ago by FrederikTheisen
  7

• Document how to run tests

  #51 opened 3 years ago by pacho2
  2

• How to constrain Dw values from different temperatures?

  #48 opened 3 years ago by Vedpt1
  0

• Chemex will not run

  #47 opened 3 years ago by smzaharias
  1

• Report method step & cluster chi2 values

  #29 opened 3 years ago by viochemist
  3

• chemex errors when plotting

  #42 opened 3 years ago by viochemist
  4

• "kba" is rarely equal to kex*pa or kex-kab

  #46 opened 3 years ago by viochemist
  2

• Package installs 'tests' package which is likely a bug in the build system

  #44 opened 4 years ago by pacho2
  1

• chemex info is broken

  #33 opened 6 years ago by reneeotten
  0

• working towards new release?!

  #31 opened 6 years ago by reneeotten
  1

• Problem in the output

  #41 opened 6 years ago by ag83uk
  2

• More complex mathematical constraints on parameter values

  #35 opened 6 years ago by gbouvignies
  5

• A072N-HN vs A72N in parameters.fit

  #15 opened 6 years ago by bradleyharden
  1

• aborting fitting

  #25 opened 6 years ago by chriswaudby
  5

• Summary of the code structure

  #17 opened 6 years ago by bradleyharden
  1

• negative R2s / parameter limits ignored

  #27 opened 6 years ago by chriswaudby
  10

• bootstrap and Monte-Carlo not working

  #34 opened 6 years ago by reneeotten
  7

• consistent output for CEST/CPMG experiments

  #32 opened 7 years ago by reneeotten
  2

• code formatting

  #22 opened 8 years ago by reneeotten
  2

• The 'bootstrap' setuptools script prevents installation on my system

  #21 opened 8 years ago by gbouvignies
  2

• How to open chemex in a graphic user interface

  #18 opened 8 years ago by shengliwang
  2

• Complex values in the parameters.fit file

  #14 opened 9 years ago by bradleyharden
  9

• Locally fitting KEX and PB

  #16 opened 9 years ago by bradleyharden
  5