molPX: Molecular Projection Explorer
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molpx.visualize
molpx.generate
Example Jupyter Notebooks
Quick Intro with DiAla
molPX and PyEMMA
molPX and TICA with BPTI
molPX and TICA with DiAla
molPX Di-Ala example
Paths samples along the different projections (=axis)
Let’s do TICA and try to look a the correlations in a TICA analysis
molPX and Metadynamics with DiAla
About & YouTube Introduction
Installation Guide
Changelog
molPX: Molecular Projection Explorer
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Example Jupyter Notebooks
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molPX and TICA with DiAla
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molPX and TICA with DiAla
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molPX Di-Ala example
Start from files on disk
Featurize to Ramachandran
\((\phi,\psi)\)
-pairs with
PyEMMA
Visualize a FES and the molecular structures behind it
Visualize trajectories, FES and molecular structures
Paths samples along the different projections (=axis)
Let’s do TICA and try to look a the correlations in a TICA analysis
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