coformerAPI

coformerAPI is a programmatic interface designed to access a centralized repository of coformers—molecules used to form co-crystals with active pharmaceutical ingredients and related compounds. It provides standardized data and query capabilities to researchers and developers in pharmaceuticals, materials science, and crystallography, supporting interoperability, reproducibility, and scalable access.

The API organizes data around three core resources: coformers, coformations, and co-crystals. Coformers describe chemical identity and descriptors, including identifiers (SMILES, InChI), molecular weight, logP, hydrogen-bond donors and acceptors, pKa values, and solubility. Coformations link a coformer to a target host molecule and crystallization conditions, capturing experimental parameters and metadata. Co-crystals store structural data, crystallization outcomes, diffraction references, and related publication links. The interface uses RESTful endpoints and returns JSON, with common operations such as listing, retrieving by identifier, searching with property filters, and submitting new entries after validation. Substructure and property-based queries enable researchers to identify compatible coformers for a given API or molecule family.

Usage and integration considerations include access control, typically via API keys or OAuth 2.0, and rate limiting to protect service reliability. Client libraries and example code are often provided for languages such as Python and JavaScript, facilitating integration with laboratory information management systems, electronic lab notebooks, data repositories, or publication workflows. The API emphasizes data versioning and traceability to support reproducible research.

Governance and history note that data contributions come from collaborating institutions under defined reuse licenses, with periodic releases to reflect updates in descriptor schemes and experimental records. The project originated in the early 2020s as part of an initiative to standardize co-crystal data formats and exchange. See also co-crystal, coformer, API, REST, and cheminformatics.