dsstox

Command-line utility to generate iterations of the PFASSTRUCT lists based on a fraction-fluorine and/or substructure-based definition as in the publication "A proposed approach to defining per- and polyfluoroalkyl substances (PFAS) based on molecular structure and formula" (Gaines et al. 2023)

No-frills command-line SMARTS substructure search for DSSTOX