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Open, Cross Platform Chemistry Application Unifying Structure Manipulation, External Tools, Databases and Visualization

机译：开放，跨平台化学应用统一结构操作，外部工具，数据库和可视化

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Report developed under SBIR contract for topic No. A10-110. The overarching goal of this project is the creation of the leading computational chemistry workbench, making the premier computational chemistry codes and databases easily accessible to chemistry practitioners. This has been accomplished by creating an open, extensible application framework that puts computational tools, data, and domain-specific knowledge at the fingertips of chemists. A data-centric approach to chemistry, storing data in a searchable database, empowers users to efficiently collaborate, innovate, and push the frontiers of research forward. As the power of our computational resources grows, computational chemists face a growing discrepancy between our ability to run calculations/simulations and our ability to meaningfully store, search, retrieve and analyze data. As the sophistication of the computational codes grow and access to powerful computational resources becomes more commonplace, there is an increasingly steep learning curve to effectively using new computational tools and analyzing their output. Our objective is to make the lives of computational chemists easier by making these tools accessible to a wider range of chemists.

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