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Cheminformatics Microservice V3: a web portal for chemical structure manipulation and analysis
Kohulan Rajan1, Venkata Chandrasekhar1, Nisha Sharma1
1Institute for Inorganic and Analytical Chemistry, Friedrich Schiller University Jena, Lessingstr. 8, 07743, Jena, Germany.
Journal of Cheminformatics
|September 23, 2025
Summary
Cheminformatics Microservice V3 simplifies computational chemistry by offering unified access to RDKit, CDK, and Open Babel via a RESTful API. Its new interactive frontend eliminates installation barriers, enabling broader research accessibility.
Area of Science:
- Computational chemistry and cheminformatics.
- Software engineering for scientific applications.
Background:
- Open-source cheminformatics toolkits face adoption challenges due to complex installations and dependency management.
- Existing platforms require specialized technical expertise, limiting accessibility for researchers.
- A unified and user-friendly interface is needed to democratize cheminformatics tools.
Purpose of the Study:
- To present Cheminformatics Microservice V3, an updated platform providing unified programmatic access to major cheminformatics libraries.
- To introduce an interactive web-based frontend for intuitive chemical structure manipulation and analysis.
- To overcome technical barriers and enhance the accessibility of computational chemistry tools for interdisciplinary research.
Main Methods:
- Developed a RESTful API framework to integrate RDKit, Chemistry Development Kit (CDK), and Open Babel.
- Created a new, interactive web-based frontend using React for graphical user interface.
- Implemented core cheminformatics functionalities including structure editing, PubChem integration, batch processing, and identifier generation (InChI/RInChI).
Main Results:
- Cheminformatics Microservice V3 offers unified access to multiple cheminformatics libraries through a single API.
- The new React-based frontend provides an intuitive graphical interface for chemical structure analysis.
- The platform successfully addresses installation and usability barriers, enabling immediate use of analytical tools.
Conclusions:
- Cheminformatics Microservice V3 significantly enhances accessibility in computational chemistry.
- The platform facilitates reproducible research and broadens the use of cheminformatics across disciplines.
- Immediate programmatic and graphical access to advanced cheminformatics tools is now available without complex setup.
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