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The Cheminformatics Microservice offers a collection of versatile functions accessible via REST endpoints that can handle chemical data and perform various cheminformatics tasks. These tasks include (but are not limited to) generating chemical structure depictions, 3D conformers, descriptors, IUPAC names, and converting machine-readable formats. Researchers and developers can effectively access open-source cheminformatics toolkits such as CDK, RDKit, and OpenBabel through this microservice and extend them easily.

This microservice packaged as a docker image (container) enables effortless deployment and scalability, making it suitable for academic, research and industry applications. Because of their modular nature, these microservices can be customized and combined to meet various Cheminformatics research and chemical data analysis needs.

INFO

A public instance of the cheminformatics microservice is hosted at Friedrich-Schiller-Universität Jena in Germany accessible at https://api.naturalproducts.net/latest/docs. The code for this web application is released under the MIT license. Copyright © CC-BY-SA 2023

Citation guidelines ​

It is strongly recommended that readers cite both the software and the corresponding paper when utilizing this work. By providing appropriate citations for the Cheminformatics Microservice, readers gain a convenient means to precisely track the original source of the utilized source code and data.

  • Citing software:
Venkata, C., Sharma, N., Schaub, J., Steinbeck, C., & Rajan, K. (2023). cheminformatics-microservice (Version v1.5.0) [Computer software].
https://doi.org/10.5281/zenodo.7745987

Acknowledgments and Maintainence ​

Cheminformatics Microservice and Natural Products Online are developed and maintained by the Steinbeck group at the Friedrich Schiller University Jena, Germany.

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Project number: 441958208 and ChemBioSys (Project INF) - Project number: 239748522 - SFB 1127.

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