Getting started
Generate dynophores
Download
TBA
Usage
TBA
Visualize dynophores
Dynophores can be easily visualized in Jupyter Notebooks with the dynophores
Python package.
Installation
Install the dynophores
package as described here.
Usage
You have different options what to do next:
Take a look at a demo notebook showing the dynophore from an MD simulation for ligand-bound kinase CDK2 (PDB ID: 1KE7):
dynoviz demo path/to/some/folder
Explore your own dynophore data in a new notebook:
dynoviz create --dyno path/to/dyno/folder --pdb path/to/pdb/file --dcd path/to/dcd/file --workspace path/to/workspace/folder
If you already have set up your dynophore notebook (i.e. if you want to revisit a notebook created with option b), run:
dynoviz open path/to/your/dyno/notebook
Note: This command is equivalent to:
jupyter lab path/to/your/dyno/notebook