pubchem-mcp-server
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- FlicenseNot gradedqualityDmaintenanceEnables AI assistants to search and retrieve chemical compound information, structures, and physical properties from the PubChem database. It supports querying via compound names, SMILES notation, or CIDs to provide detailed molecular data for chemical analysis.5-
- AlicenseBqualityDmaintenanceEnables comprehensive access to PubChem's chemical database with over 110 million compounds. Supports chemical searches, structure analysis, bioactivity data, safety information, and molecular property calculations through 30 specialized tools.30MIT
- AlicenseNot gradedqualityCmaintenanceProvides access to the NIH PubChem chemistry compound database, enabling queries for compound synonyms and other data through natural language.277 npmMIT
- FlicenseBqualityDmaintenanceExtracts basic chemical information and drug data from the PubChem API. It enables users to retrieve molecular details such as SMILES, IUPAC names, molecular formulas, and synonyms for specific compounds.311-
- AlicenseNot gradedqualityBmaintenanceEnables AI agents to convert a chemical name, CAS number, SMILES, InChI, or InChIKey into a requested representation, and to perform a one-shot lookup returning SMILES, InChIKey, IUPAC name, molecular formula, molecular weight, and CAS number.275 npmMIT
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TDQS
Scored across 10 tools
Most tools target clearly distinct PubChem resources or actions: compound search, details, image, 3D structure, safety, xrefs, bioactivity, interactions, assays, and summaries. There is some overlap between bioactivity, interactions, search_assays, and get_summary around assay/target information, but the descriptions provide enough guidance to distinguish their intended use.
All tools use snake_case with a consistent pubchem_ prefix and predictable get/search verb patterns. Compound-specific tools follow pubchem_get_compound_* or pubchem_search_compounds, with only minor natural variation for broader tools like get_summary and get_bioactivity.
Ten tools is well-scoped for a PubChem server and each tool appears to earn its place by covering a distinct retrieval need. There is no obvious redundancy or filler in the tool set.
The surface covers the major PubChem workflows: compound search, properties/details, bioactivity, interactions, assay discovery, 3D structures, images, safety data, cross-references, and entity summaries. Minor gaps remain, such as no dedicated full assay-detail tool beyond pubchem_get_summary and limited direct gene/protein/taxonomy search outside assay lookup, but agents can work around these.