APIs

RCSB PDB Data API provides REST and GraphQL access to structure metadata, molecular sequences, chemical descriptors, and annotations for PDB entries and selected computed structure models.

Drug Discovery · Scientific Data

PubChem PUG REST is an HTTP API for retrieving selected chemical records, properties and assay information, with documented identifier inputs, structure searches and operation-specific output formats.

Cheminformatics · Scientific Data

QCArchive supports running, storing and sharing quantum chemistry calculations through a database-backed server, a Python client and computation workers maintained in one repository.

Quantum Chemistry · Scientific Data

Official Python client maintained by the ChEMBL group for querying ChEMBL data and cheminformatics services, with QuerySet-style filters, lazy retrieval and local result caching.

Drug Discovery · Scientific Data

Materials Project API is the Python client project published as mp-api, with official data-access documentation and an optional MCP server entry point declared in its package configuration.

Materials Discovery · Scientific Data