dsstox

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mrmsds / pfasstruct

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)

data chemistry cheminformatics open-data epa smiles smarts fair-data comptox dsstox

Updated Apr 9, 2025
Python

mrmsds / dtxsmarts

Star

No-frills command-line SMARTS substructure search for DSSTOX

data chemistry cheminformatics open-data epa smiles smarts fair-data comptox dsstox

Updated Apr 9, 2025
Python

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