HARMONSMILE: Harmonize SMILES Strings for Cheminformatics and Machine Learning

v0.3.3 (2026-08-15)

HARMONSMILE is a cheminformatics toolkit for preparing and harmonizing molecular structure tables across PubChem, ChEMBL, and independent SMILES datasets. It provides deterministic table loading, robust identifier handling, RDKit-based SMILES canonicalization, and an auditable harmonization layer for downstream curation, comparison, and machine learning workflows. HARMONSMILE preserves source SMILES, emits a canonical/isomeric/Kekulé RDKit representation for compatibility and deduplication, and produces a harmonized canonical/isomeric/aromatic SMILES representation using controlled RDKit-native standardization policies.