New Release of Cheminformatics Microservice

Effortlessly integrate cheminformatics toolkits into your web application or workflows

logo cheminformatics microservice - NFDI4Chem

Cheminformatics Microservice is an open-source solution that provides a unified REST interface for developers and researchers to access commonly used functionalities of cheminformatics toolkits, namely RDKit, Chemistry Development Kit (CDK), and Open Babel, without the overhead of installing and maintaining them. It offers ready-to-use routines for common tasks like (but are not limited to) generating chemical structure depictions, 3D conformers, descriptors, IUPAC names, and converting machine-readable formats. Individuals can effectively extend and access advanced functionalities across toolkits in their routines.

In addition, the Cheminformatics Microservice provides advanced functionalities such as structure generation (SURGE) and Optical Chemical Structure Recognition (OCSR) using pre-existing tools.

The Steinbeck Lab has recently released version 2.1.0 of the Cheminformatics Microservice. This version includes new filters that can screen drug-like molecules based on various criteria, such as PAINS, QED (Drug Likeness), Lipinski, Ghose, Veber, RHEOS, and other filters. Additionally, upgrades to the CDK, RDKit, and OpenBabel packages have been included in this version, along with other minor fixes. Please refer to their official GitHub repository for a complete list of changes.

A public instance of the cheminformatics microservice is hosted at Friedrich-Schiller-Universität Jena in Germany, accessible at The code for this web application is hosted in GitHub and released under the MIT license. Copyright © CC-BY-SA 2024. 

Refer to the Swagger documentation to gain insights into the APIs and explore their offerings. For more in-depth information on architecture and modules, please visit the documentation site.