ChangelogΒΆ
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 parameterprojection
to accept a PyEMMA TICA object to visualize the linear correlations in the widget AND in as trajectories f(t)
- new method
molpx.bmutils
:- new method
bmutils.most_corr_info()
to support the new methods inmolpx.visualize
- new method
- notebooks:
- new section added to showcase the better PyEMMA integration, in particular with TICA
Fixes:
molpx.visualize
:- all calls to
nglview.show_mdtraj()
has been wrapped in_initialize_nglwidget_if_safe
to avoid erroring in tests
- all calls to