Our article “Cheminformatics Microservice V3: a web portal for chemical structure manipulation and analysis” has been published in the Journal of Cheminformatics. This work is a substantial 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. All the resources can be found at the following links:
- The platform is publicly accessible at: https://app.naturalproducts.net
- Code availability: https://github.com/Steinbeck-Lab/cheminformatics-microservice
- Documentation: https://docs.api.naturalproducts.net
- API availability: https://api.naturalproducts.net/latest/docs
Rajan, K., Chandrasekhar, V., Sharma, N. et al. Cheminformatics Microservice V3: a web portal for chemical structure manipulation and analysis. J Cheminform 17, 142 (2025). https://doi.org/10.1186/s13321-025-01094-1
