nfdi4chem/nmrkit repository overview

⁠Welcome to NMRKit 🚀

NMRKit features a collection of powerful microservices designed to simplify your NMR data processing and analysis. Whether you're a seasoned researcher or a curious chemist, our suite of tools offers NMR Prediction, Validation, and Depiction via the nmrium library, along with seamless Format Conversion using the nmr-load-save package. With our robust API, functionalities, and developer-friendly documentation, exploring and interpreting NMR spectra has never been easier.

Key Features: 🔮 NMR Prediction: Obtain accurate NMR spectra predictions for your molecular structures. 🔍 Validation: Verify and ensure the quality and consistency of your experimental NMR data assignments. 📊 Depiction via nmrium: Visualize NMR spectra and offer interactivity. 🔄 Format Conversion: Effortlessly convert NMR data between various file formats.

🔗 Explore the documentation and get started: https://nfdi4chem.github.io/nmrkit⁠ 📢 Found a bug or have a feature request? We'd love to hear from you! Please open an issue: [https://github.com/NFDI4Chem/nmrkit/issues⁠]

Happy NMR exploring! 🧪🌟"

⁠How to use this image

• NMRKit uses rdkit-cartridge-debian⁠ Postgres. Run the below command to spin up the image.

docker run -d --name postgres -e POSTGRES_PASSWORD=password -e POSTGRES_USER=nmrkit -p 5432:5432 informaticsmatters/rdkit-cartridge-debian:latest

• After the Postgres container is prepared to receive connections, initiate the NMRKit container by executing the following command and providing the Postgres credentials.

docker run -d -p 8080:80 --name nmrkit -e POSTGRES_PASSWORD=password -e POSTGRES_USER=nmrkit -e POSTGRES_SERVER=postgres -e POSTGRES_DB=nmr_predict nfdi4chem/nmrkit:[tag]

⁠Help Desk

If you discover any issue or need any support please raise a ticket at our Help Desk⁠.

⁠Features and Bugs

To raise a request for any new feature or report any bug please add it to our Github Issues⁠.

⁠License

Licensed under the MIT license⁠.

⁠Citation

Venkata, C., Sharma, N. , Stefan Kuhn, Hamed Musallam nmrKit [Computer software]. https://doi.org/10.5281/zenodo.8211374⁠

⁠Maintained by

NMRKit is developed and maintained by the NFDI4Chem partners⁠ at the Friedrich Schiller University⁠ Jena, Germany. The code for this web application is released under the MIT license⁠.