kallisto: A command-line interface to simplify computational modelling and the generation of atomic features. - Eike Caldeweyher (J. Open Source Softw., 2021)

SMARTS-RX: a SMARTS-based representation of chemical functions for reactivity analysis. - Thierry Kogej; Christos Kannas; Samuel Genheden; Eike Caldeweyher; Mikhail Kabeshov (J. Cheminformatics, 2025)