Merge branch 'development' of https://github.com/NFDI4Chem/nmrkit into development

Author: vcnainala

.github/workflows/release-please.yml

@@ -27,12 +27,16 @@ jobs:
       uses: actions/setup-python@v3
       with:
         python-version: ${{ matrix.python-version }}
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        pip install flake8 pytest
     - name: Analysing the code with pylint
       run: |
         flake8 --per-file-ignores="__init__.py:F401" --ignore E402,E501,W503 $(git ls-files '*.py') .
-    - name: Run test
-      run: |
-        python3 -m pytest -p no:warnings
+    # - name: Run test
+    #   run: |
+    #     python3 -m pytest -p no:warnings
 
   release-please:
     runs-on: ubuntu-latest

README.md

@@ -1,6 +1,21 @@
-# Welcome to NMR Kit 🚀
+<p align="center"><a href="#" target="_blank"><img src="/public/img/logo.svg" width="400" alt="NMRKit Logo"></a></p>
 
-NMR kit, 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.
+[![License](https://img.shields.io/badge/License-MIT%202.0-blue.svg)](https://opensource.org/licenses/MIT)
+[![Maintenance](https://img.shields.io/badge/Maintained%3F-yes-blue.svg)](https://github.com/NFDI4Chem/nmrkit/graphs/commit-activity)
+[![GitHub issues](https://img.shields.io/github/issues/NFDI4Chem/nmrkit.svg)](https://github.com/NFDI4Chem/nmrkit/issues)
+[![GitHub contributors](https://img.shields.io/github/contributors/NFDI4Chem/nmrkit.svg)]([https://GitHub.com/Steinbeck-Lab/cheminformatics-python-microservice/graphs/contributors/](https://github.com/NFDI4Chem/nmrkit/graphs/contributors))
+[![Powered by CDK](https://img.shields.io/badge/Powered%20by-CDK-blue.svg?style=flat&logo=chem)](https://cdk.github.io)
+[![RDKit badge](https://img.shields.io/badge/Powered%20by-RDKit-3838ff.svg?logo=data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAABAAAAAQBAMAAADt3eJSAAAABGdBTUEAALGPC/xhBQAAACBjSFJNAAB6JgAAgIQAAPoAAACA6AAAdTAAAOpgAAA6mAAAF3CculE8AAAAFVBMVEXc3NwUFP8UPP9kZP+MjP+0tP////9ZXZotAAAAAXRSTlMAQObYZgAAAAFiS0dEBmFmuH0AAAAHdElNRQfmAwsPGi+MyC9RAAAAQElEQVQI12NgQABGQUEBMENISUkRLKBsbGwEEhIyBgJFsICLC0iIUdnExcUZwnANQWfApKCK4doRBsKtQFgKAQC5Ww1JEHSEkAAAACV0RVh0ZGF0ZTpjcmVhdGUAMjAyMi0wMy0xMVQxNToyNjo0NyswMDowMDzr2J4AAAAldEVYdGRhdGU6bW9kaWZ5ADIwMjItMDMtMTFUMTU6MjY6NDcrMDA6MDBNtmAiAAAAAElFTkSuQmCC)](https://www.rdkit.org/)
+![Workflow](https://github.com/NFDI4Chem/nmrkit/actions/workflows/dev-build.yml/badge.svg)
+![Workflow](https://github.com/NFDI4Chem/nmrkit/actions/workflows/prod-build.yml/badge.svg)
+![Workflow](https://github.com/NFDI4Chem/nmrkit/actions/workflows/release-please.yml/badge.svg)
+[![framework](https://img.shields.io/badge/Framework-FastAPI-blue?style)](https://fastapi.tiangolo.com/)
+[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.8112749.svg)](https://doi.org/10.5281/zenodo.8211374)
+
+
+# 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.
@@ -25,9 +40,14 @@ To raise request for any new feature or report any bug please add it to our [Git
 
 Licensed under the [MIT license](https://opensource.org/licenses/MIT).
 
+## Citation
+
+Venkata, C., Sharma, N. , Stefan Kuhn, Hamed Musallam nmrKit [Computer software]. https://doi.org/10.5281/zenodo.8211374
+
 ## Maintained by
-NMR Kit is developed and maintained by the [NFDI4Chem partners](https://www.nfdi4chem.de/) at the [Friedrich Schiller University](https://www.uni-jena.de/en/) Jena, Germany. 
+NMRKit is developed and maintained by the [NFDI4Chem partners](https://www.nfdi4chem.de/) at the [Friedrich Schiller University](https://www.uni-jena.de/en/) Jena, Germany. 
 The code for this web application is released under the [MIT license](https://opensource.org/licenses/MIT).
 
 
 <p align="left"><a href="https://nfdi4chem.de/" target="_blank"><img src="https://www.nfdi4chem.de/wp-content/themes/wptheme/assets/img/logo.svg" width="50%" alt="NFDI4Chem Logo"></a></p>
+<p align="left"><a href="https://cheminf.uni-jena.de/" target="_blank"><img src="/public/img/fsu-jena.jpg" width="30%" alt="NFDI4Chem Logo"></a></p>