Hanwell Marcus D, de Jong Wibe A, Harris Christopher J
Kitware, Inc., 28 Corporate Drive, Clifton Park, NY, 12065, USA.
LBNL, One Cyclotron Road, Berkeley, CA, 94720, USA.
J Cheminform. 2017 Oct 30;9(1):55. doi: 10.1186/s13321-017-0241-z.
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.
一个用于化学科学研究的端到端平台已经开发出来，它通过一个基于现代网络的界面整合了来自计算和实验方法的数据。该平台提供了一个交互式可视化和分析环境，在移动设备、笔记本电脑和台式机上都能良好运行。它提供了实用的解决方案，以确保大型复杂数据集更易于访问。现有的桌面应用程序/框架被扩展以与高性能计算资源集成，并提供命令行工具，以便根据分布式团队自身的条件自动将其连接到这个软件平台。该平台是开源开发的，所有源代码都托管在GitHub平台上，可以使用Ansible与部署到云机器的基于标准Ubuntu的机器镜像进行自动化部署。该平台旨在使团队能够从连接的网络中受益——超越传统搜索和分析平台在这一领域所提供的功能。它还旨在提供联合实例，这些实例可以根据所进行的站点/研究进行定制。数据使用JSON存储，在以前使用XML的方法基础上进行了扩展，构建了支持计算化学计算的结构。开发这些结构是为了便于跨不同语言处理数据，并将数据发送到基于JavaScript的网络客户端。
