scikit-chem: simple cheminformatics for PythonΒΆ

scikit-chem provides a high level, Pythonic interface to the rdkit library, with wrappers for other popular cheminformatics tools.

For a brief introduction to the ideas behind the package, please read the introductory notes. Installation info may be found on the installation page. To get started straight away, try the quick start guide. For a more in depth understanding, check out the tutorial and the API reference.

To read the code, submit feature requests, report a bug or contribute to the project, please visit the projects github repository.


scikit-chem is currently in pre-alpha. The basic API may change between releases as we develop and optimise the library. Please read the what’s new page when updating to stay on top of changes.