New features:

  • molpx.notebooks()
    • interface changed to open the list of available notebooks
    • molpx.notebook() is tagged as deprecated
  • molpx.visualize:
    • new methods
      • correlations() to visualize the feature_TIC_correlation attribute of PyEMMA TICA-objects in the widget
      • feature() accepts a PyEMMA MDFeaturizer object directly
    • 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)

    • FES:
      • can show also 1D FESs
      • accepts “weights” as optional argument for showing re-weighted FESs (as in metadynamics)
      • argument “proj_labels” can be a PyEMMA TICA object to directly use the tica.describe() strings
  • molpx.bmutils:
    • new methods:
      • most_corr_info() to support the new methods in molpx.visualize
      • labelize() to deal with proj_label inputs
      • superpose_to_most_compact_in_list() to superpose geoms with some intelligence in the input parsing
New Notebooks:
  • new notebooks added to the documentation


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