chemex - v2025.4.0

What's Changed

• Bump eslint-plugin-react from 7.35.0 to 7.36.1 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/276
• Bump eslint-plugin-react from 7.36.1 to 7.37.1 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/284
• Bump cookie and express in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/286
• Bump @mdx-js/react from 3.0.1 to 3.1.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/287
• Bump http-proxy-middleware from 2.0.6 to 2.0.7 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/289
• Bump @eslint/plugin-kit from 0.2.0 to 0.2.3 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/293
• Bump eslint from 9.11.1 to 9.15.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/294
• Bump cross-spawn from 7.0.3 to 7.0.6 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/296
• Bump nanoid from 3.3.7 to 3.3.8 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/302
• Bump @docusaurus/module-type-aliases from 3.5.2 to 3.7.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/304
• Bump katex from 0.16.10 to 0.16.21 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/307
• Bump eslint from 9.20.1 to 9.21.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/310
• Bump prettier from 3.5.0 to 3.5.3 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/311
• Add 5st and 6st settings to kinetic model and update line styles in CEST plotter by @gbouvignies in https://github.com/gbouvignies/ChemEx/pull/321

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/v2024.09.25...v2025.4.0

- Python
Published by gbouvignies 11 months ago

chemex - v2024.09.25

What's Changed

• Negative AIC? by @gbouvignies in https://github.com/gbouvignies/ChemEx/pull/247
• Bump eslint-plugin-react from 7.34.2 to 7.34.3 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/251
• Bump prettier from 3.3.2 to 3.3.3 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/253
• Bump eslint-plugin-react from 7.34.3 to 7.34.4 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/254
• Bump eslint-plugin-react from 7.34.4 to 7.35.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/256
• Bump eslint from 8.57.0 to 9.9.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/261
• Bump @docusaurus/module-type-aliases from 3.4.0 to 3.5.2 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/263
• Bump @docusaurus/types from 3.4.0 to 3.5.2 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/265
• Bump @docusaurus/core from 3.4.0 to 3.5.2 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/264
• Bump @docusaurus/preset-classic from 3.4.0 to 3.5.2 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/266
• Bump rehype-katex from 7.0.0 to 7.0.1 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/267
• Bump eslint from 9.9.0 to 9.9.1 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/268
• Bump webpack from 5.92.0 to 5.94.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/270
• Bump eslint from 9.9.1 to 9.11.1 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/280
• Bump body-parser and express in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/279
• Bump send and express in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/278
• Bump serve-static and express in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/277
• Bump prism-react-renderer from 2.3.1 to 2.4.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/272
• Add the cs_evolution_prior flag to CEST and CPMG experiments by @gbouvignies in https://github.com/gbouvignies/ChemEx/pull/281

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/v2024.05.3...v2024.09.25

- Python
Published by gbouvignies over 1 year ago

chemex - v2024.07.31-alpha.1

What's Changed

Features

• Add new R1rho experiments (WIP)
  • Implement two R1rho calculation methods:
  • wip.relaxation_15n_r1rho_eig: Uses smallest real eigenvalue
  • wip.relaxation_15n_r1rho: Simulates magnetization tilt and spin lock
  • Place new experiments in experiments.catalog.wip
  • Update experiment loader to register all plugins

Note: Work in progress, further refinements expected

Improvements

• Address negative AIC issue (@gbouvignies in #247)

Dependencies

• Bump eslint-plugin-react from 7.34.2 to 7.34.4 in /website (@dependabot in #251, #254)
• Bump prettier from 3.3.2 to 3.3.3 in /website (@dependabot in #253)

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/v2024.05.3...v2024.07.31-alpha.1

- Python
Published by gbouvignies over 1 year ago

chemex - v2024.05.3

What's Changed

• Fitting errors in Chemex v2024.05.2 with MC and BS syntaxes (Error #2) by @gbouvignies in https://github.com/gbouvignies/ChemEx/pull/245

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/v2024.05.2...v2024.05.3

- Python
Published by gbouvignies over 1 year ago

chemex - v2024.05.2

What's Changed

• Freezing observed when changing the parameter sw in the module pick_cest by @gbouvignies in https://github.com/gbouvignies/ChemEx/pull/237

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/v2024.05.1...v2024.05.2

- Python
Published by gbouvignies almost 2 years ago

chemex - v2024.05.1

What's Changed

• ImportError in ChemEx with Matplotlib 3.9 by @gbouvignies in https://github.com/gbouvignies/ChemEx/pull/234

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/v2024.05.0...v2024.05.1

- Python
Published by gbouvignies almost 2 years ago

chemex - v2024.5.0

What's Changed

• Bump @mdx-js/react from 3.0.0 to 3.0.1 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/202
• Bump eslint from 8.56.0 to 8.57.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/205
• Bump follow-redirects from 1.15.4 to 1.15.6 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/207
• Bump eslint-plugin-react from 7.33.2 to 7.34.1 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/208
• Bump webpack-dev-middleware from 5.3.3 to 5.3.4 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/213
• Bump express from 4.18.2 to 4.19.2 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/214
• Bump katex from 0.16.9 to 0.16.10 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/215
• Bump @docusaurus/preset-classic from 3.1.1 to 3.2.1 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/219
• Bump peaceiris/actions-gh-pages from 3 to 4 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/221
• Fix pick_cest program launch issue (Fixes #229) by @gbouvignies in https://github.com/gbouvignies/ChemEx/pull/231
• Bump @docusaurus/types from 3.2.1 to 3.3.2 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/227
• Bump react from 18.2.0 to 18.3.1 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/226
• Bump clsx from 2.1.0 to 2.1.1 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/224
• Bump react-dom from 18.2.0 to 18.3.1 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/225

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/v2024.02.16...v2024.05.0

- Python
Published by gbouvignies almost 2 years ago

chemex - v2024.02.16

What's Changed

• Update spin system in cpmg13coap.py by @gbouvignies in https://github.com/gbouvignies/ChemEx/pull/203

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/v2024.02.11...v2024.02.16

- Python
Published by gbouvignies about 2 years ago

chemex - v2024.02.11

What's Changed

• Increased minimum required Python version to 3.11.
• Cleaned the package dependencies
• Bump prettier from 3.2.4 to 3.2.5 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/197

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/v2024.02.09...v2024.02.11

- Python
Published by gbouvignies about 2 years ago

chemex - v2024.02.09

What's Changed

• Bump follow-redirects from 1.15.3 to 1.15.4 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/188
• Bump prettier from 3.1.1 to 3.2.2 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/189
• Bump prettier from 3.2.2 to 3.2.4 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/190
• Bump @docusaurus/preset-classic from 3.1.0 to 3.1.1 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/191
• Resolve Pydantic v2 Error with SpinSystem Integration by @gbouvignies in https://github.com/gbouvignies/ChemEx/pull/198
• Ensure UTF-8 encoding for all file write operations by @gbouvignies in https://github.com/gbouvignies/ChemEx/pull/199

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/v2024.01.0...v2024.02.09

- Python
Published by gbouvignies about 2 years ago

chemex - v2024.01.0

What's Changed

• Add an option for per profile error estimation

  Add the option "global_error" in the section "[data]" of the experiment configuration file. When set to "True" the error is estimated using all the profiles in the dataset. When set to "False" the error is estimated on a per profile basis. This is defaulted to "True".

• Bump prettier from 3.1.0 to 3.1.1 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/182

• Bump actions/setup-python from 4 to 5 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/183

• Bump eslint from 8.55.0 to 8.56.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/184

• Bump prism-react-renderer from 2.3.0 to 2.3.1 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/185

• Bump clsx from 2.0.0 to 2.1.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/186

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/v2023.12.0...v2024.01.0

- Python
Published by gbouvignies about 2 years ago

chemex - v2023.12.0

What's Changed

• New kinetic models, bug fixes and refactoring by @gbouvignies in https://github.com/gbouvignies/ChemEx/pull/176
• Update website to Docusaurus 3.0 by @gbouvignies in https://github.com/gbouvignies/ChemEx/pull/178
• Bump actions/setup-node from 3 to 4 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/179
• Bump actions/checkout from 3 to 4 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/169
• Bump clsx from 1.2.1 to 2.0.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/180

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/2022.3.6...v2023.12.0

- Python
Published by gbouvignies about 2 years ago

chemex - 2022.3.6

What's Changed

• Fix bug in grid search The parameters that are fitted when evaluating a grid point were not updated. In particular, after the grid search was done, the parameters to the best grid point were not returned.
• Bump rich from 13.3.4 to 13.3.5 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/136
• Bump pre-commit from 3.2.2 to 3.3.1 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/137
• Bump lmfit from 1.2.0 to 1.2.1 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/138
• Bump pre-commit from 3.3.1 to 3.3.2 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/141
• Bump eslint from 8.39.0 to 8.41.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/142
• Bump cachetools from 5.3.0 to 5.3.1 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/143
• Bump pydantic from 1.10.7 to 1.10.8 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/144
• Bump @docusaurus/core from 2.4.0 to 2.4.1 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/145
• Bump rich from 13.3.5 to 13.4.1 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/146
• Bump rapidfuzz from 3.0.0 to 3.1.0 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/147
• Bump pydantic from 1.10.8 to 1.10.9 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/148
• Bump rich from 13.4.1 to 13.4.2 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/149
• Bump rapidfuzz from 3.1.0 to 3.1.1 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/150
• Bump @docusaurus/eslint-plugin from 2.4.0 to 2.4.1 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/152
• Bump pre-commit from 3.3.2 to 3.3.3 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/153
• Bump numpy from 1.24.3 to 1.25.0 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/154
• Move to ruff by @gbouvignies in https://github.com/gbouvignies/ChemEx/pull/158
• Bump eslint from 8.41.0 to 8.44.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/159
• Bump to pydantic v2 by @gbouvignies in https://github.com/gbouvignies/ChemEx/pull/162
• Refactor: Migrate from Poetry to PDM by @gbouvignies in https://github.com/gbouvignies/ChemEx/pull/163
• Refactor for pydantic v2 and better typing by @gbouvignies in https://github.com/gbouvignies/ChemEx/pull/165

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/v2022.3.5...2022.3.6

- Python
Published by gbouvignies over 2 years ago

chemex - v2022.3.5

What's Changed

• Fix the 3st_eyring model
• Bump numpy from 1.24.2 to 1.24.3 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/131
• Bump eslint from 8.38.0 to 8.39.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/132

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/v2022.3.4...v2022.3.5

- Python
Published by gbouvignies almost 3 years ago

chemex - v2022.3.4

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/v2022.3.3...v2022.3.4

• Fix a bug when correcting the spin system name
• Update the doc of the 1HN CPMG experiments

- Python
Published by gbouvignies almost 3 years ago

chemex - v2022.3.3

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/v2022.3.2...v2022.3.3

• Bump docusaurus and rapidfuzz version

- Python
Published by gbouvignies almost 3 years ago

chemex - v2022.3.2

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/v2022.3.1...v2022.3.2

• Add pre- and post-equilibration delays in 1H CPMG
• Fix a bug when all parameters were fixed in simul
• Correct a bug in the correction of profile names

- Python
Published by gbouvignies almost 3 years ago

chemex - v2022.3.1

What's Changed

• Fix parameter estimations using MF parameter
• Fix a bug in cpmg1hnap_0013
• Bump markdown-it-py from 2.1.0 to 2.2.0 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/105
• Bump eslint from 8.34.0 to 8.35.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/106
• Bump pre-commit from 2.21.0 to 3.1.1 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/107
• Bump rich from 13.3.1 to 13.3.2 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/108
• Bump matplotlib from 3.7.0 to 3.7.1 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/109
• Bump types-cachetools from 4.2.10 to 5.3.0.4 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/110
• Bump pydantic from 1.10.5 to 1.10.6 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/111
• Bump eslint from 8.35.0 to 8.36.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/112
• Bump webpack from 5.73.0 to 5.76.1 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/113
• Bump pre-commit from 3.1.1 to 3.2.0 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/114
• Bump types-cachetools from 5.3.0.4 to 5.3.0.5 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/115
• Bump rich from 13.3.2 to 13.3.3 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/116
• Bump @docusaurus/preset-classic from 2.3.1 to 2.4.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/117
• Bump pre-commit from 3.2.0 to 3.2.1 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/118
• Bump @docusaurus/eslint-plugin from 2.3.1 to 2.4.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/119
• Bump pydantic from 1.10.6 to 1.10.7 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/120
• Bump pre-commit from 3.2.1 to 3.2.2 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/121
• Bump rapidfuzz from 2.13.7 to 2.15.0 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/122
• Bump eslint from 8.36.0 to 8.37.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/123
• Bump lmfit from 1.1.0 to 1.2.0 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/124
• Bump eslint from 8.37.0 to 8.38.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/125

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/v2022.3.0...v2022.3.1

- Python
Published by gbouvignies almost 3 years ago

chemex - v2022.3.0

What's Changed

Add two kinetic models for binding reactions

This commits adds new kinetic models for two binding mechanisms. - '3stinducedfit' models a binding event followed by a change of conformation. The binding event parameters are a dissociation constant "KDAB" and an off-rate "KOFFAB". The change of conformation is modeled using two kinetic rate constants: "KBC" and "KCB". - '3stdoublebinding" models a fork model where a protein can bind its partner in two different ways. The parameters of the binding event AB (AC) are a dissociation constant "KDAB" ("KDAC") and an off-rate "KOFFAB" ("KOFFAC").

The two models require two parameters, "ptotal" and "ltotal", to be specified in the conditions.

Add a 15N SQ shift experiment

• Bump loader-utils from 2.0.2 to 2.0.4 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/77
• Bump json5 from 2.2.1 to 2.2.3 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/79
• Bump minimatch, recursive-readdir and serve-handler in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/80
• Bump ua-parser-js from 0.7.31 to 0.7.33 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/82
• Bump http-cache-semantics from 4.1.0 to 4.1.1 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/83
• Bump @sideway/formula from 3.0.0 to 3.0.1 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/84
• Bump eta, @docusaurus/core and @docusaurus/preset-classic in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/85
• Bump future from 0.18.2 to 0.18.3 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/86
• Bump actions/checkout from 2 to 3 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/87
• Bump actions/setup-python from 3 to 4 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/88
• Bump eslint from 8.23.1 to 8.33.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/90
• Bump hast-util-is-element from 1.1.0 to 2.1.3 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/91
• Bump numpy from 1.24.1 to 1.24.2 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/94
• Bump eslint-plugin-react from 7.31.8 to 7.32.2 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/92
• Bump @docusaurus/eslint-plugin from 2.1.0 to 2.3.1 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/93
• Bump cachetools from 5.2.0 to 5.3.0 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/95
• Bump matplotlib from 3.6.2 to 3.6.3 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/96
• Bump rich from 13.0.0 to 13.3.1 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/97
• Bump matplotlib from 3.6.3 to 3.7.0 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/98
• Bump pydantic from 1.10.4 to 1.10.5 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/101
• Bump scipy from 1.10.0 to 1.10.1 by @dependabot in https://github.com/gbouvignies/ChemEx/pull/102
• Bump eslint from 8.33.0 to 8.34.0 in /website by @dependabot in https://github.com/gbouvignies/ChemEx/pull/103

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/v2022.2.0...v2022.3.0

- Python
Published by gbouvignies about 3 years ago

chemex - v2022.2.0

What's changed

Add models using temperature coefficients

Chemical shifts are now temperature-dependant. In addition, in temperature dependant models, such as 2st_eyring, it is now possible to use temperature coefficient by adding the extension .tc to the model name, eg 2st_eyring.tc.

When temperature coefficients are used, the following relationship holds:

DW_AB = DWM_AB * T + DWP_AB

where DWM_AB is the temperature coefficient in ppm/ºC, DWP_AB is the chemical shift difference between A and B at 0ºC in ppm, and T is the temperature in Celsius. DWM_AB and DWP_AB are fitted and temperature-independant.

Correct the simulation module

The simulation module was broken: depending on the values given in the fake profiles, that are necessary to run the simulation, the back-calculated R2 values were offset differently. This is now fixed.

The calculated profiles are also available in the Data directory.

Correct incorrect 'kij' calculation

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/v2022.1.0...v2022.2.0

- Python
Published by gbouvignies about 3 years ago

chemex - v2022.1.0

What's Changed

Refactor the code related to the kinetic models A new plugin architecture has been implemented to facilitate the addition of new kinetic models. The code for calculating some of the constrained rates and populations have been changed to use some optimization calculation instead of an analytical formula (when possible and when the analytical formula is more complicated to read).

'New' kinetic models have been added: - "3stlinear": A <-> B <-> C - "3stfork": C <-> A <-> B - "3sttriangle": identical to "3st" - "2staa2": 2*A <-> A2 - "2staa3": 3*A <-> A3 - "2staa4": 4*A <-> A4 - "3staa2a3": 2A <-> A2, A+A2 <-> A3 - "3staa2_a4": 2A <-> A2, 2*A2 <-> A4

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/v2022.0.1...v2022.1.0

- Python
Published by gbouvignies over 3 years ago

chemex - v2022.0.1

What's Changed

• BUG: wrong XI ratios in nmr/constants.py by @gbouvignies in https://github.com/gbouvignies/ChemEx/pull/67
• Add a clean way to stop grid searches by @gbouvignies in https://github.com/gbouvignies/ChemEx/pull/68
• Bump version to v2022.0.1 by @gbouvignies in https://github.com/gbouvignies/ChemEx/pull/69

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/v2022.0.0...v2022.0.1

- Python
Published by gbouvignies over 3 years ago

chemex - v2022.0.0

What's Changed

• Add many new CPMG and CEST experiments and examples
• Add a built-in grid search algorithm
• Add a simulation module
• Add a graphical module to help pick CEST dips
• Update the Monte Carlo and bootstrap simulations and their outputs
• Refactor the codebase by @gbouvignies in https://github.com/gbouvignies/ChemEx/pull/56
• Add the first version of the website (with documentation) by @gbouvignies in https://github.com/gbouvignies/ChemEx/pull/65

Full Changelog: https://github.com/gbouvignies/ChemEx/compare/2018.10.3...v2022.0.0

Note: If you come from v2018 or earlier, the formatting and content of some input files have changed. Check the new website for the updated documentation.

- Python
Published by gbouvignies over 3 years ago