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PyHDX 0.4.0 first beta release

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@Jhsmit Jhsmit released this 18 Jul 18:21
· 891 commits to master since this release
9e75276

Big changes in the new 0.4.0 version!
Major changes include an overhaul of the web interface and refactoring of major parts in the code.
Thanks for all contributions @sebaztiano @sajetan

Major changes:

Web interface

  • Users can add multiple datasets ('state') at the same time and perform analysis in batch on these datasets. The datasets, operations on these datasets and the resulting views show in the web interface are now all based on lumen objects (Source, Filter, Transform, View) #188
  • NGL viewer was implemented as a custom bokeh extension #201
  • Classification control panel can now also apply matplotlib/colorcet colormaps

Refactoring of the PyHDX API

  • Fitting API is now functional instead of object oriented; fit_gibbs_global(..), fit_gibbs_global_batch(..) #199
  • KineticsSeries object was refactored to HDXMeasurement
  • Added HDXMeasurementSet object
  • The scores attribute (percentage D-uptake) was refactored to rfu (relative fractional uptake, 0-1)
  • Updated fileIO functions, enable saving of kwargs to reload the file as well as saving metadata #205
  • Allow saving and loading of fit results (#208) and HDXMeasurement objects #205

Minor changes:

  • Versioning by versioneer instead of pbr (#207)
  • Added k_obs as output variable of the fit (ce4f583)
  • Added console script entry point to run the web interface (pyhdx serve) #191
  • Export of all peptide uptake graphs + fitted curves in pdf format #209

Bugfixes:

  • Alignment of exchanges and k_int (8301686)