Examples

The following examples show off various aspects or capabilities of MSMBuilder. They can be run interactively in Jupyter (IPython) notebook. Download the notebook files and open them in Jupyter:

$ jupyter notebook

• Fs Peptide (in RAM)
• Fs Peptide (using dataset)
• Fs Peptide (command line)
• tICA vs. PCA
• Clustering Comparison
• GMRQ Model Selection
• Ward Clustering
• Ligand Featurization

Contributing examples

Do you have a neat example of using MSMBuilder? Format your code into an IPython notebook and submit a pull request!