⚗️ Dataset Summary
A large-scale chemical structure database with 1 million compounds, providing standardized cheminformatics identifiers and taxonomic classification. Designed for structure-based drug discovery, similarity search, and chemical space analysis.
🚀 Key Features
Standard Identifiers: Every record includes InChI, InChIKey, and molecular formula; isomeric SMILES present for 99.8% of records.
Multiple Name Forms: JChem-generated names (97%), IUPAC names (22%), and compound names… See the full description on the dataset page:
https://huggingface.co/datasets/PatSnap/chemical-structure.
