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

Area of Science:

• Computational Chemistry
• Data Science
• Software Development

Background:

• Computational chemistry relies heavily on data analysis, but current tools lack flexibility for diverse systems and output formats.
• The increasing complexity of computational chemistry necessitates adaptable and versatile analysis software.

Purpose of the Study:

• To introduce goChem, an open-source library designed for the multiscale analysis of computational chemistry data.
• To provide computational chemists with a flexible tool that integrates different levels of theory via an easy-to-use API.

Main Methods:

• Implementation of goChem using the Go programming language.
• Development of a versatile, open-source library with an accessible API for computational chemistry data analysis.
• Demonstration of goChem's capabilities through selected applications.

Main Results:

• goChem offers a flexible and adaptable solution for analyzing diverse computational chemistry data.
• The library facilitates the development of both simple and complex analysis programs in Go.
• Selected applications showcase the tool's potential in handling multiscale data.

Conclusions:

• goChem addresses the need for flexible analysis tools in computational chemistry.
• The library's design enables easy integration of various theoretical levels and supports diverse applications.
• goChem is a valuable open-source resource for computational chemists, available at http://gochem.org.