Scientific Data

Academic platform for managing and exploring materials research data, with notebook-based analysis through the NOMAD AI Toolkit.

Materials Discovery · Scientific Data

Academic materials data platform for exploring computed structures and properties and preparing materials-discovery research.

Materials Discovery · Scientific Data

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

PocketScout MCP equips AI assistants to assess known protein binding sites using public structural, bioactivity, conservation, variant, and literature data before target selection or binder design.

Drug Discovery · Scientific Data

Benchling MCP (longevity-genie) is a Python MCP server that connects AI clients to Benchling notebook entries, biological sequences, projects, and entity search using API credentials.

Lab Automation · Scientific Data

A third-party MCP server that connects assistant clients to Materials Project through mp_api, with tools for material searches, crystal structures, electronic properties, and other materials data.

Materials Discovery · Scientific Data

RCSB MCP (cnyambura) is a third-party MCP server that exposes RCSB PDB entry and polymer metadata, structure downloads, and custom Data API queries to an MCP client.

Drug Discovery · Scientific Data

UniProt MCP (cyanheads) is a third-party MCP server that connects AI clients to UniProt protein search, annotations, identifier mapping, proteomes, taxonomy, and amino-acid sequences.

Drug Discovery · Scientific Data

PubChemPy is a Python wrapper for the PubChem PUG REST API, supporting chemical searches, compound-property retrieval, standardization, file-format conversion and depiction.

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

PubChem MCP (PhelanShao) is a Python MCP server that lets AI clients retrieve PubChem compound properties and structures by name or CID, with JSON, CSV, XYZ and downloadable structure-file outputs.

Cheminformatics · Scientific Data

ChEMBL MCP (cyanheads) connects MCP clients to ChEMBL compound, target, bioactivity and drug records, with structure searches and optional DuckDB analysis of larger activity sets.

Drug Discovery · Scientific Data

PubChem MCP (cyanheads) connects MCP clients to PubChem compound and bioassay data, with identifier and structure searches, property retrieval, safety records, cross-references and 3D conformers.

Cheminformatics · Scientific Data

Scientific Agent Skills provides procedural guidance for AI agents working with scientific packages, databases and research workflows, including cheminformatics, spectroscopy and materials analysis.

Cheminformatics · Scientific Data

SPICE provides quantum-mechanical energies, forces and other molecular properties for training machine learning potentials, with an emphasis on drug-like molecules and protein interactions.

Quantum Chemistry · Scientific Data

Open Reaction Database provides structured reaction datasets as Parquet files containing Protobuf records, with mirrored downloads and ord_schema workflows for streaming access and text or JSON conversion.

Reaction Prediction · Scientific Data