A comprehensive Model Context Protocol (MCP) server for accessing the PubChem chemical database. This server provides access to over 110 million
A comprehensive Model Context Protocol (MCP) server for accessing the PubChem chemical database. This server provides access to over 110 million chemical compounds
The server publishes 14 tools. What each one is for:
search_compounds — Search by name, CAS number, formula, or identifierget_compound_info — Detailed compound information by CIDsearch_by_smiles — Exact SMILES string matchingsearch_by_inchi — InChI/InChI key searchsearch_by_cas_number — CAS Registry Number lookupget_compound_synonyms — All names and synonymssearch_similar_compounds — Tanimoto similarity searchsubstructure_search — Find compounds containing substructuressuperstructure_search — Find larger compounds containing queryget_3d_conformers — 3D structural informationanalyze_stereochemistry — Chirality and isomer analysisget_compound_properties — Molecular weight, logP, TPSA, etcsearch_compounds — Search by name, CAS number, formula, or identifierget_compound_info — Detailed compound information by CIDsearch_by_smiles — Exact SMILES string matchingsearch_by_inchi — InChI/InChI key searchsearch_by_cas_number — CAS Registry Number lookupget_compound_synonyms — All names and synonymssearch_similar_compounds — Tanimoto similarity searchsubstructure_search — Find compounds containing substructuressuperstructure_search — Find larger compounds containing queryget_3d_conformers — 3D structural informationanalyze_stereochemistry — Chirality and isomer analysisget_compound_properties — Molecular weight, logP, TPSA, etc.calculate_descriptors — Comprehensive molecular descriptorspredict_admet_properties — ADMET predictionsCompare MCP servers by category, or browse hosted MCP servers if you prefer an endpoint over a local process.
Check the linked publisher documentation and your connected client's tool list. Names and availability can vary with the server version and account permissions.
| Tool | What it does |
|---|---|
| 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 |
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