Open chemistry: RESTful web APIs, JSON, NWChem and the modern web application

An end-to-end platform for chemical science research has been developed that integrates data from computational and experimental approaches through a modern web-based interface. The platform offers an interactive visualization and analytics environment that functions well on mobile, laptop and deskt...

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Bibliographic Details
Published in:Journal of cheminformatics 2017-10, Vol.9 (1), p.55-10, Article 55
Main Authors: Hanwell, Marcus D., de Jong, Wibe A., Harris, Christopher J.
Format: Article
Language:English
Subjects:
Analytics
Automation
Chemical research
Chemistry
Chemistry and Materials Science
Cloud computing
Computational Biology/Bioinformatics
Computational chemistry
Computer applications
Computer Applications in Chemistry
Data
Data processing
Documentation and Information in Chemistry
Electronic devices
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Jean-Claude Bradley Memorial Series
JSON
NWChem
Research Article
Semantic
Software
Software reviews
Technology application
Theoretical and Computational Chemistry
Web
Web applications
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Summary:An end-to-end platform for chemical science research has been developed that integrates data from computational and experimental approaches through a modern web-based interface. The platform offers an interactive visualization and analytics environment that functions well on mobile, laptop and desktop devices. It offers pragmatic solutions to ensure that large and complex data sets are more accessible. Existing desktop applications/frameworks were extended to integrate with high-performance computing resources, and offer command-line tools to automate interaction—connecting distributed teams to this software platform on their own terms. The platform was developed openly, and all source code hosted on the GitHub platform with automated deployment possible using Ansible coupled with standard Ubuntu-based machine images deployed to cloud machines. The platform is designed to enable teams to reap the benefits of the connected web—going beyond what conventional search and analytics platforms offer in this area. It also has the goal of offering federated instances, that can be customized to the sites/research performed. Data gets stored using JSON, extending upon previous approaches using XML, building structures that support computational chemistry calculations. These structures were developed to make it easy to process data across different languages, and send data to a JavaScript-based web client.
ISSN:1758-2946
1758-2946
DOI:10.1186/s13321-017-0241-z