MOLRAPTOR: Molecular Fingerprint Rapid Generator

v0.4.1 (2026-07-26)

MOLRAPTOR is an open-source cheminformatics software package with a Python API and command-line interface for reproducible, SMILES-first generation of binary molecular fingerprints. It supports Morgan, Feature Morgan, Atom Pair, RDKit topological, Topological Torsion, Layered, and MACCS fingerprints through in-memory encoding and CSV/TXT workflows. It preserves input order and duplicates, isolates invalid records, and records deterministic input and profile hashes with runtime metadata. MOLRAPTOR parses supplied SMILES with RDKit but does not retrieve, curate, harmonize, canonicalize, or replace them.