Our most recent research article, entitled ‘Cheminformatics Microservice,’ has been published in the Journal of Cheminformatics as part of the special issue on “Improving Reproducibility and Reusability in the Journal of Cheminformatics” The Cheminformatics Microservice represents an open-source solution that offers a unified interface for accessing commonly utilized features from various cheminformatics toolkits, including RDKit, Chemistry Development Kit (CDK), and Open Babel. Furthermore, the Cheminformatics Microservice provides access to more advanced capabilities such as structure generation and Optical Chemical Structure Recognition (OCSR) through pre-existing tools. You can access an instance of this microservice at https://api.naturalproducts.net. The source code is publicly available on GitHub, accompanied by comprehensive documentation, version control, and continuous integration and deployment workflows. All the resources can be found at the following link: https://github.com/Steinbeck-Lab/cheminformatics-microservice.
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