About

molPX has been developed mostly by Dr. Guillermo Pérez-Hernández in the group of Prof. Dr. Frank Noé, with the priceless help of:

• Martin K. Scherer
• Moritz Hoffman
• Fabian Paul, and
• Dr. Simon Olsson

Beyond molPX’s own methods, this module connects two incredibly powerful and incredibly useful python modules:

• mdtraj for handling molecular structures inside python
• nglview IPython/Jupyter widget for in-notebook molecular visualization.

molPX is specially in debt to Dr. Alexander Rose, who, apart from developing the impressive nglview (among other projects) provided the very first proof-of-concept for molPX.

molPX was recently introduced to the community in a PyEMMA workshop in Berlin: