moldrug (AKA mouse)

July 29, 2025 · View on GitHub

|logo|

.. list-table:: :widths: 12 35

* - **Documentation**
  - |docs|
* - **Tutorials**
  - |binder|
* - **CI/CD**
  - |tests| |codacy-grade| |codacy-codecove| |CodeQL|
* - **Build**
  - |pypi-version| |conda|
* - **Source Code**
  - |github|
* - **Python Versions**
  - |pyversions|
* - **Dependencies**
  - |rdkit| |crem| |meeko|
* - **License**
  - |license|
* - **Downloads**
  - |downloads|

Description

moldrug (AKA mouse) is a Python package for drug-oriented optimization in the chemical space. It uses a Genetic Algorithm (GA) as a search engine in the chemical space and CReM <https://github.com/DrrDom/crem>__ library as chemical structure generator.

You can try it out before any installation on Binder <https://mybinder.org/v2/gh/ale94mleon/moldrug/HEAD?labpath=%2Fdocs%2Fnotebooks%2F>__.

You can use moldrug-Dashboard <https://moldrug-dashboard.streamlit.app/>__ to process the results.

Documentation

The installation instructions, documentation and tutorials can be found online on ReadTheDocs <https://moldrug.readthedocs.io/en/latest/>_.

Issues

If you have found a bug, please open an issue on the GitHub Issues <https://github.com/ale94mleon/moldrug/issues>_.

Discussion

If you have questions on how to use moldrug, or if you want to give feedback or share ideas and new features, please head to the GitHub Discussions <https://github.com/ale94mleon/moldrug/discussions>_.

Citing moldrug

Please refer to the citation page <https://moldrug.readthedocs.io/en/latest/source/citations.html>__ on the documentation.

Acknowledgment

See the full list of contributors in the CONTRIBUTORS.md <./CONTRIBUTORS.md>_ file.

Funding

This project received funding from Marie Skłodowska-Curie Actions <https://cordis.europa.eu/project/id/860592>. It was developed in the Computational Biophysics Group <https://biophys.uni-saarland.de/> of Saarland University <https://www.uni-saarland.de/en/home.html>__ in collaboration with the pharmaceutical company Boehringer Ingelheim <https://www.boehringer-ingelheim.com/de/>__.

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