Scikit-Mol brings cheminformatics to Scikit-Learn

06 December 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Scikit-Mol is a open-source toolkit that aims to bridge the gap between two well-established toolkits, RDKit and Scikit-Learn, in order to provide a simple interface for building cheminformatics models. By leveraging the strengths of both RDKit and Scikit-Learn, Scikit-Mol provides a powerful platform for creating predictive modeling in drug discovery and materials design. Unlike other toolkits that often integrate both chemistry and machine learning, Scikit-Mol rather aims to be a simple bridge between the two, reducing the maintenance effort required to keep up with changes and new features in e.g. Scikit-Learn. A simple example of Scikit-Mol's functionality is provided, demonstrating its compatibility with Scikit-Learn pipelines. Overall, Scikit-Mol provides a useful and flexible package for building self-contained and self-documented cheminformatics models with minimal maintenance required.


Machine Learning

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