PyHDX 0.4.0 first beta release
Pre-release
Pre-release
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
lumenobjects (Source,Filter,Transform,View) #188 - NGL viewer was implemented as a custom bokeh extension #201
Classificationcontrol panel can now also applymatplotlib/colorcetcolormaps
Refactoring of the PyHDX API
- Fitting API is now functional instead of object oriented;
fit_gibbs_global(..),fit_gibbs_global_batch(..)#199 KineticsSeriesobject was refactored toHDXMeasurement- Added
HDXMeasurementSetobject - The
scoresattribute (percentage D-uptake) was refactored torfu(relative fractional uptake, 0-1) - Updated
fileIOfunctions, enable saving of kwargs to reload the file as well as saving metadata #205 - Allow saving and loading of fit results (#208) and
HDXMeasurementobjects #205
Minor changes:
- Versioning by
versioneerinstead ofpbr(#207) - Added
k_obsas 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
exchangesandk_int(8301686)