Metadata-Version: 2.1
Name: SATELLiTES-SBDD
Version: 1.0.10
Summary: SATELLiTES - Take your synthon-based ligand discovery to infinity and beyond
Author-email: Corentin BEDART <corentin.bedart@univ-lille.fr>
Project-URL: Homepage, https://github.com/cbedart/SATELLiTES
Project-URL: Issues, https://github.com/cbedart/SATELLiTES/issues
Project-URL: Documentation, https://readthedocs.org
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: rdkit
Requires-Dist: PyQt6
Requires-Dist: pandas
Requires-Dist: numpy (<2)

<p align="center"><img src="src/SATELLiTES-SBDD/SATELLiTES_header_hd.png" width=60% /></p>

<p align="center">Take your synthon-based ligand discovery to infinity and beyond !</p><br />

SATELLiTES is an open-source software designed to facilitate chemical space exploration and aid in the discovery of new hit compounds, starting from a specific two-reagents or three-components chemical reaction encoded in SMARTS format and a list of commercially available or ready-to-use compatible synthons. SATELLiTES is based on the hierarchical combinatorial approaches of synthon-based drug discovery, that can enable the fast exploration of ultra-large chemical libraries.

You can use SATELLiTES in two different ways:
- By using the graphical interface, downloadable from the Python Package Index (https://pypi.org/project/SATELLiTES-SBDD/)
- By using the KNIME extension, downloadable from the extension manager (WIP)

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## How to use SATELLiTES  

If you want to learn how to use SATELLiTES, please have a look at https://satellites.readthedocs.io/en/latest/index.html
  
This software is under active development: if you find any bug, critical issue, or if you just want to make comments/suggestions to improve the tool, please leave a comment in the "Issues" section. Thanks in advance for your help!

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## Citation

If you find SATELLiTES useful or if you use it, please cite us:

C Bedart, JJ Irwin, M Schapira - Take your synthon-based ligand discovery to infinity and beyond with SATELLiTES, a Synthon-based Approach for the Targeted Enumeration of Ligand Libraries and Expeditious Screening  
https://github.com/cbedart/SATELLiTES/  
2024 - To be published

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This software is under active development: if you find any bug, critical issue, or if you just want to make comments/suggestions to improve the tool, please leave a comment in the "Issues" section. Thanks in advance for your help!

