Changelog

0.1.0 (2026-03-20)

Initial public release.

Features:

  • Parse CSRML XML (ToxPrint v2 and TxP_PFAS v1) to SMARTS

  • Bundled fingerprint definitions: ToxPrint v2.0 (729 bits), TxP_PFAS v1.0.4 (129 bits)

  • PFASFingerprinter and ToxPrintFingerprinter classes using RDKit

  • Embedding and EmbeddingSet containers for multi-compound analysis

  • Support for all key CSRML features:

    • Pseudo-elements G (metals/metalloids), Z / Q (heteroatoms), X (halogens)

    • atomList negate="true"

    • attachedHydrogenCount range expressions (minInclusive / minExclusive)

    • combineAtomFeatures OR-of-AND trees (QRY atoms)

    • matchingQueryAtom exception folding → [!$(…)] recursive SMARTS

    • ringCountAtom

    • atomHeteroAttachedCount → recursive SMARTS $([elem](~[!#6;!#1])…)

  • JSON and YAML input support in Fingerprinter

  • 99.44 % overall concordance with ChemoTyper reference (Richard et al., 2023); all 129 bits ≥ 90 % accuracy