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PubChem MCP Server

substructure_search

Search the PubChem database for chemical compounds containing a specific substructure using a SMILES string input, with results limited by record count.

Instructions

Find compounds containing a specific substructure

Input Schema

NameRequiredDescriptionDefault
max_recordsNoMaximum number of results (1-10000, default: 100)
smilesYesSMILES string of the substructure query

Input Schema (JSON Schema)

{ "properties": { "max_records": { "description": "Maximum number of results (1-10000, default: 100)", "maximum": 10000, "minimum": 1, "type": "number" }, "smiles": { "description": "SMILES string of the substructure query", "type": "string" } }, "required": [ "smiles" ], "type": "object" }

MCP directory API

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curl -X GET 'https://glama.ai/api/mcp/v1/servers/Augmented-Nature/PubChem-MCP-Server'

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