goChem：一个可组合的多尺度计算化学数据分析库

IF 3.4 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Computational Chemistry Pub Date : 2025-01-11 DOI:10.1002/jcc.70004

Moisés Domínguez, Verónica A. Jiménez, Gökcen Savasci, Rocío Araya-Osorio, Janne Pesonen, Raúl Mera-Adasme

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引用次数: 0

摘要

数据分析是计算化学家的一项主要任务。目前计算化学中可用的建模工具的多样性要求开发灵活的分析工具，以适应不同的系统和输出格式。为了满足这一需求，我们报告了goChem的实现，这是一个用于计算化学数据多尺度分析的通用开源库。该库是用Go编程语言编写的，允许在一个易于使用的API中轻松集成不同层次的理论，允许在Go中开发一次性和复杂的分析程序。我们描述了该库，并详细介绍了一些选定的应用程序，这些应用程序说明了该工具的功能和潜力。该图书馆可在http://gochem.org上找到。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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goChem: A Composable Library for Multi-Scale Computational Chemistry Data Analysis

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 http://gochem.org.

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来源期刊

Journal of Computational Chemistry 化学-化学综合

CiteScore

6.60

自引率

3.30%

发文量

247

审稿时长

1.7 months

期刊介绍： This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.