According to the GNU GPL under which these package and his algorithms is licenced - as far as the algorithms are not yet existing in any other products - every derivate of the software has to share the copyright of the original software. Copyright should be given in credential according to GNU GPL in this way:
ChESS Py - The Chemical Similarity Suite for Python, (c) 2025 by Christian Beringer
The software should be cited in any publication like this:
ChESS Chemical Similiarity Suite (v1.0.0 Python), 2025, Christian Beringer, https://github.com/ChrBeringer/ChESS
BibTEX: @misc{chess2025, author = {Christian Beringer}, title = {{ChESS} (v1.0.0 Python) -- Chemical Similarity Suite}, year = {2025}, howpublished = {\url{https://github.com/ChrBeringer/ChESS}}, note = {Open-source chemical similarity toolkit}, }
For further details please check the LICENCE-File!
🤝 Contribution: Pull requests, issues or suggestions are welcome! Instead of a fork I am always open for contribution. Please read the CONTRIBUTING.md to participate.
ChESS Py (Chemical Similarity Suite for Python) is an open-source package for the analysis, visualization and processing of chemical similarity relationships. The suite provides a centralized collection of tools for investigating molecular similarities in compound sets, supporting structure elucidation, data exploration and structure-activity relationships.
- Calculation of structural and topological fingerprints
- Similarity measures & metrics (Tanimoto, Dice, Cosine, etc.)
- Substance comparison in sets and clusters
- Tools for the analysis of chemical neighborhoods and similarity networks
- Integration with chemical formats and standard libraries (RDKit, etc.)
- Output formats for visualization and export
e.g....
- QSAR/QSPR modeling
- Cluster analysis in chemical libraries
- Structure-activity hypotheses
- Data exploration in substance databases
##🛠️ Installation
Open Terminal and type: pip install git+https://github.com/ChrBeringer/ChESS.git