Highly structured scientific data with strong ontologies, covering chemistry, materials, and the life sciences. Well suited to domain-specific RAG in research and industry.
7sources
An open-source project that pulls together a diverse set of life-sciences datasets from many providers into a single linked-data graph, with a SPARQL endpoint for querying across them. The full collection is about 11 billion triples across 35 datasets, including DrugBank, PubMed, and MeSH.
A dictionary of small chemical compound molecular entities, with structure files and ontology files available for download. Particularly useful as a controlled vocabulary for chemical entity linking, where you match a mention in text to a standard identifier.
A manually curated database of bioactive molecules with drug-like properties, bringing together chemical, bioactivity, and genomic data to support drug discovery. Holds close to 2.5M compound records on nearly 2M unique chemical structures, extracted mainly from the medicinal chemistry literature.
A collection of over 350,000 crystal structure files covering organic, inorganic, and metal-organic compounds, released into the public domain under CC0.
A database of computed properties for known and predicted materials, produced through high-throughput density functional theory calculations (a physics method for modelling how electrons behave in a material). Free API access with registration.
An open-access chemical reaction database built to support machine learning for reaction prediction, synthesis planning, and experiment design. A collaborative effort spanning pharmaceutical companies, academia, and technology firms.
An open chemistry database run by the US National Institutes of Health. Holds over 300M substances, 100M compounds, and almost 300M recorded bioactivities, covering chemical structures, identifiers, physical properties, patents, and health, safety, and toxicity data. Available in SDF, CSV, and other formats.