A Python widgets library for 2D and 3D molecular visualization in Jupyter notebooks
$ pip install nbmolviz $ jupyter nbextension enable --python --system nbmolviz $ jupyter nbextension enable --python --system widgetsnbextension
To draw an OpenBabel molecule:
import nbmolviz import pybel benzene = pybel.read_string('smi','c1cccc1').next() nbmolviz.visualize(benzene)
$ git clone https://github.com/autodesk/notebook-molecular-visualization.git $ cd notebook-molecular-visualization $ python setup.py jsdeps $ pip install -e . $ jupyter nbextension install --py --symlink --user nbmolviz $ jupyter nbextension enable --py --user nbmolviz
This will build your widgets into a folder at
python setup.py jsdeps and reload any notebook browser windows.
Run tests with:
Releasing a new version
Travis automatically releases commits that are tagged, so to trigger a new release, just do:
git tag <new tag version> git push origin --tags
If you want to see what will be included in a release, run
check-manifest. You could also manually build a release with
python setup.py sdist and manually release with
python setup.py sdist upload -r pypi.
This package started life as hackathon project for the CECAM 2015 Macromolecular Simulation Workshop. It's since undergone a complete source rewrite, and is being released by BioNano Research at Autodesk as part of our suite of Molecular Design Tools.
The visualizers offered by this library were built using:
- ipywidgets - UI library for interactivity in Jupyter notebooks
- 3Dmol.js - 3D molecular visualization library for web browsers
Copyright 2016 Autodesk Inc.
Licensed under the Apache License, Version 2.0 (the "License"); you may not use this file except in compliance with the License. You may obtain a copy of the License at
Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.