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moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space
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ale94mleon/moldrug
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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 andCReM library as chemical structure generator.
You can try it out before any installation onBinder.
You can usemoldrug-Dashboard to process the results.
The installation instructions, documentation and tutorials can be found online onReadTheDocs.
If you have found a bug, please open an issue on theGitHub Issues.
If you have questions on how to usemoldrug, or if you want to give feedback or share ideas and new features, please head to theGitHub Discussions.
Please refer to thecitation page on the documentation.
This project received funding fromMarie Skłodowska-Curie Actions. It was developed in theComputational Biophysics Group ofSaarland University in collaborationwith the pharmaceutical companyBoehringer Ingelheim.
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moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space