Welcome to moldrug (AKA mouse)โs documentation!#
moldrug (AKA mouse)#
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Python Versions |
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Dependencies |
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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 library as chemical structure generator.
You can try it out before any installation on Binder.
You can use moldrug-Dashboard to process the results.
Documentation#
The installation instructions, documentation and tutorials can be found online on ReadTheDocs.
Issues#
If you have found a bug, please open an issue on the GitHub 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.
Citing moldrug#
Please refer to the citation page on the documentation.
Acknowledgment#
See the full list of contributors in the CONTRIBUTORS.md file.
Funding#
This project received funding from Marie Skลodowska-Curie Actions. It was developed in the Computational Biophysics Group of Saarland University in collaboration with the pharmaceutical company Boehringer Ingelheim.
Index#
๐ Reference