Changelog

0.1.6

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

Fixes:

• molpx.visualize:

  • all calls to nglview.show_mdtraj() has been wrapped in _initialize_nglwidget_if_safe to avoid

    erroring in tests