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goChem: A Composable Library for Multi-Scale Computational Chemistry Data Analysis
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DOI：10.1002/jcc.70004.png)
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Abstract
En 中文
Data analysis is a major task for Computational Chemists. The diversity of modeling tools currently available in Computational Chemistry requires the development of flexible analysis tools that can adapt to different systems and output formats. As a contribution to this need, we report the implementation of goChem, a versatile open-source library for multiscale analysis of computational chemistry data. The library, written in and for the Go programming language, allows for easy integration of different levels of theory, in an easy-to-use API, allowing the development of both one-use and complex analysis programs in Go. We describe the library and detail some selected applications that illustrate the capabilities and potential of this tool. The library is available at .
Keywords:
computational chemistry
data analysis
molecular dynamics
software
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