In a recent post Pat Walters highlighted the use of molfeat in a google colab notebook

I thought I’d also mention other tools available from is an open-source toolkit that simplifies molecular processing and featurization workflows for ML scientists in drug discovery.

Cheminformatics support is all built upon the open-source toolkit RDKit It can be installed using conda

Or pip

The latest version (0.9) appears to need Python 3.9 and RDKit version [2022.03, 2022.09]

There is a comprehensive series of tutorials and an extensive documentation.

License is Apache version 2.0.

If you would like to contribute details are on GitHub

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