README.md

Jupyter widget for Vipster

A Jupyter widget to interactively visualize molecular structures loaded by Vipster. Currently supports the python bindings via IPython.

How to use

Open a python-based notebook and try the following code

import vipster as vp # load regular vipster bindings
from vipsterview import vpWidget # widget for visualization
mol = vp.Molecule(*args) # create a Molecule instance
view = vpWidget(mol=mol) # create a Widget instance displaying `mol`
view # trigger display

Installation

Python library (necessary)

This is not published on PyPI, so please install from git:

# direct install:
pip install git+https://github.com/sgsaenger/vipsterview
# from local repo:
git clone https://github.com/sgsaenger/vipsterview
cd vipsterview
pip install .

Jupyter Notebook extension

To use the widgets in jupyter notebook (that is, the classical notebook interface), install the python library and then activate the nbextension:

jupyter nbextension enable vipsterview --py

JupyterLab extension

For the jupyter lab interface, a separate extension needs to be installed:

jupyter labextension install vipster-js-widget

Note: It may be necessary to execute this with sudo, depending on how you installed JupyterLab. Be careful! Make sure you trust this extension!

Note It may also be useful to clean yarn caches after building. Check e.g. ~/.cache/yarn and /usr/local/share/.cache/yarn.