cheminformatics-microservice

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Overview of Cheminformatics Microservice :globe_with_meridians:

This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics. Generally, it is designed to work with SMILES-based inputs and could be used to translate between different machine-readable representations, get Natural Product (NP) likeliness scores, visualize chemical structures, and generate descriptors. In addition, the microservices also host an instance of STOUT and another instance of DECIMER (two deep learning models for IUPAC name generation and optical chemical structure recognition, respectively).

Documentation :book:

https://docs.api.naturalproducts.net/

API Swagger Docs

Production: https://api.naturalproducts.net/latest/docs

Development: https://dev.api.naturalproducts.net/latest/docs

Installation :computer:

You can run Cheminformatics Microservice as a standalone application using Python virtual environment or via Docker, or deploy to a Kubernetes cluster utilising Helm charts. Please follow the links below for step-by-step instructions.

Docker https://docs.api.naturalproducts.net/docker.html

Kubernetes - Cluster deployment https://docs.api.naturalproducts.net/cluster-deployment.html

Standalone https://docs.api.naturalproducts.net/standalone.html

Load ramping test results - 29 September 2023 :chart_with_upwards_trend:

https://github.com/Steinbeck-Lab/cheminformatics-microservice/discussions/413

License :scroll:

This project is licensed under the MIT License - see the LICENSE file for details

Citation :newspaper:

Paper

• Chandrasekhar, V., Sharma, N., Schaub, J. et al. Cheminformatics Microservice: unifying access to open cheminformatics toolkits. J Cheminform 15, 98 (2023). https://doi.org/10.1186/s13321-023-00762-4

Software

• Venkata, C., Sharma, N., & Rajan, K. (2023). Cheminformatics Microservice (Version v1.6.0) [Computer software]. https://doi.org/10.5281/zenodo.8336440

Maintained by :wrench:

Cheminformatics Microservice and Natural Products Online are developed and maintained by the Steinbeck group at the Friedrich Schiller University Jena, Germany. The code for this web application is released under the MIT license. Copyright © CC-BY-SA 2023

Acknowledgments :bulb:

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.