Research & Data · Developer Tools

PubChem-MCP-Server

Augmented-Nature/PubChem-MCP-Server

A comprehensive Model Context Protocol (MCP) server for accessing the PubChem chemical database. This server provides access to over 110 million chemical compounds with extensive molecular properties, bioassay data, and chemical informatics tools.

Install

See repository

Setup steps are in the repository README.

Open README
Category
Research & Data, Developer Tools
License
MIT
Updated
Oct 6, 2026

Tools (30)

  • search_compounds

    Search by name, CAS number, formula, or identifier

  • get_compound_info

    Detailed compound information by CID

  • search_by_smiles

    Exact SMILES string matching

  • search_by_inchi

    InChI/InChI key search

  • search_by_cas_number

    CAS Registry Number lookup

  • get_compound_synonyms

    All names and synonyms

  • search_similar_compounds

    Tanimoto similarity search

  • substructure_search

    Find compounds containing substructures

  • superstructure_search

    Find larger compounds containing query

  • get_3d_conformers

    3D structural information

  • analyze_stereochemistry

    Chirality and isomer analysis

  • get_compound_properties

    Molecular weight, logP, TPSA, etc.

  • calculate_descriptors

    Comprehensive molecular descriptors

  • predict_admet_properties

    ADMET predictions

  • assess_drug_likeness

    Lipinski Rule of Five analysis

  • analyze_molecular_complexity

    Synthetic accessibility

  • get_pharmacophore_features

    Pharmacophore mapping

  • search_bioassays

    Find biological assays

  • get_assay_info

    Detailed assay protocols

  • get_compound_bioactivities

    All activity data for compounds

  • search_by_target

    Find compounds tested against targets

  • compare_activity_profiles

    Cross-compound comparisons

  • get_safety_data

    GHS hazard classifications

  • get_toxicity_info

    LD50, carcinogenicity data

  • assess_environmental_fate

    Biodegradation analysis

  • get_regulatory_info

    FDA, EPA regulations

  • get_external_references

    Links to ChEMBL, DrugBank, etc.

  • search_patents

    Chemical patent information

  • get_literature_references

    PubMed citations

  • batch_compound_lookup

    Bulk processing (up to 200 compounds)

Details on this page are taken from the project's README. Open README

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