A python package for lead generation and optimization of small molecules
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Description
MolDrug is a python package for lead generation and optimization of small molecules. It use a Genetic Algorithm (GA) as searching engine in the chemical space and CReM library as chemical structure generator.
You can try it out prior to any installation on Binder.
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.
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