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

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.

Scientific contribution

Cheminformatics Microservice V3 aims to provide easily accessible and reproducible cheminformatics tools. This latest version introduces a unified, web-based interface that significantly enhances user accessibility to open-source cheminformatics toolkits. By making the web application and API endpoints freely available, along with fully open and well-documented source code, we aim to eliminate barriers to use, encourage community-driven development, and foster an environment of collaboration and innovation.