Work

NGLview–interactive molecular graphics for Jupyter notebooks

Year: 2017

Type: article

Abstract: Summary: NGLview is a Jupyter/IPython widget to interactively view molecular structures as well as trajectories from molecular dynamics simulations. Fast and scalable molecular graphics are provided through the NGL Viewer. The widget supports showing data from the file-system, online data bases and from objects of many popular analysis libraries including mdanalysis, mdtraj, pytraj, rdkit and more. Availability and implementation: The source code is freely available under the MIT license at https://github.com/arose/nglview. Python packages are available from PyPI and bioconda. NGLview uses Python on the server-side and JavaScript on the client. The integration with Jupyter is done through the ipywidgets package. The NGL Viewer is embedded client-side to provide WebGL accelerated molecular graphics. Contact: [email protected].

Source: Bioinformatics

DOI: 10.1093/bioinformatics/btx789

Authors: Hai Nguyen, David A Case, Alexander S Rose

Institutions: Rutgers, The State University of New Jersey, San Diego Supercomputer Center, University of California San Diego

Language: English

Topic: Computational Physics and Python Applications

Subfield: Artificial Intelligence

Field: Computer Science

Domain: Physical Sciences

Open Access status: bronze

Funders: National Science Foundation, National Institutes of Health, National Institute of General Medical Sciences, Division of Biological Infrastructure