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Unofficial PubChem MCP Server

by Augmented-Nature
GitHub
JavaScript
MIT License
20
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search_by_smiles

Find chemical compounds in the PubChem database using a SMILES string for exact-match searches. Retrieve molecular properties and bioassay data with precision.

Instructions

Search for compounds by SMILES string (exact match)

Input Schema

NameRequiredDescriptionDefault
smilesYesSMILES string of the query molecule

Input Schema (JSON Schema)

{ "properties": { "smiles": { "description": "SMILES string of the query molecule", "type": "string" } }, "required": [ "smiles" ], "type": "object" }
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