Cheminformatics Microservice V3: a web portal for chemical structure manipulation and analysis

IF 5.7 2区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of Cheminformatics Pub Date : 2025-09-23 DOI:10.1186/s13321-025-01094-1

Kohulan Rajan, Venkata Chandrasekhar, Nisha Sharma, Sri Ram Sagar Kanakam, Felix Baensch, Christoph Steinbeck

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引用次数: 0

Abstract

The widespread adoption of open-source cheminformatics toolkits remains constrained by technical implementation barriers, including complex installation procedures, dependency management, and integration challenges. Here, we present Cheminformatics Microservice V3, a significant update to the existing platform that provides unified programmatic access to cheminformatics libraries, including RDKit, Chemistry Development Kit (CDK), and Open Babel through a RESTful API framework. This latest version features a newly developed, interactive web-based frontend built with React, providing users with an intuitive graphical interface for manipulating and analysing chemical structures. The frontend supports essential cheminformatics operations, including structure editing, PubChem database integration, batch molecular processing, and standardised InChI/RInChI identifier generation. The microservice V3 addresses critical accessibility barriers in computational chemistry by providing researchers with immediate access to analytical tools, eliminating the need for specialised technical expertise or complex software installations. This approach facilitates reproducible research workflows and broadens the utilisation of cheminformatics methodologies across interdisciplinary research communities. The platform is publicly accessible at https://app.naturalproducts.net, and the complete source code and documentation are available on GitHub.

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化学信息学微服务V3：用于化学结构操作和分析的门户网站

开源化学信息学工具包的广泛采用仍然受到技术实现障碍的限制，包括复杂的安装过程、依赖管理和集成挑战。在这里，我们介绍了Cheminformatics Microservice V3，这是对现有平台的重大更新，它通过RESTful API框架提供了对化学信息学库的统一编程访问，包括RDKit、Chemistry Development Kit （CDK）和Open Babel。这个最新版本的特点是使用React构建了一个新开发的交互式基于web的前端，为用户提供了一个直观的图形界面来操作和分析化学结构。前端支持基本的化学信息学操作，包括结构编辑、PubChem数据库集成、批量分子处理和标准化的InChI/RInChI标识符生成。微服务V3通过为研究人员提供即时访问分析工具，消除了对专业技术知识或复杂软件安装的需求，解决了计算化学中关键的可访问性障碍。这种方法促进了可重复的研究工作流程，并扩大了化学信息学方法在跨学科研究社区的应用。该平台可在https://app.naturalproducts.net上公开访问，完整的源代码和文档可在GitHub上获得。

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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来源期刊

Journal of Cheminformatics CHEMISTRY, MULTIDISCIPLINARY-COMPUTER SCIENCE, INFORMATION SYSTEMS

CiteScore

14.10

自引率

7.00%

发文量

审稿时长

3 months

期刊介绍： Journal of Cheminformatics is an open access journal publishing original peer-reviewed research in all aspects of cheminformatics and molecular modelling. Coverage includes, but is not limited to: chemical information systems, software and databases, and molecular modelling, chemical structure representations and their use in structure, substructure, and similarity searching of chemical substance and chemical reaction databases, computer and molecular graphics, computer-aided molecular design, expert systems, QSAR, and data mining techniques.