0.1.5 (tba)

New features:

  • molpx.visualize:
    • new method visualize.correlations() to visualize the feature_TIC_correlation attribute of PyEMMA TICA-objects in the widget
    • method visualize.traj() has new optional parameter projection to accept a PyEMMA TICA object to visualize the linear correlations in the widget AND in as trajectories f(t)
  • molpx.bmutils:
    • new method bmutils.most_corr_info() to support the new methods in molpx.visualize
  • notebooks:
    • new section added to showcase the better PyEMMA integration, in particular with TICA


  • molpx.visualize:
    • all calls to nglview.show_mdtraj() has been wrapped in _initialize_nglwidget_if_safe to avoid erroring in tests