Unofficial PubChem MCP Server

MIT License

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search_by_smiles

Find chemical compounds in the PubChem database by entering the exact SMILES string of the molecule using this tool from the Unofficial PubChem MCP Server.

Instructions

Search for compounds by SMILES string (exact match)

Input Schema

Name	Required	Description	Default
`smiles`	Yes	SMILES string of the query molecule

Input Schema (JSON Schema)

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

Install Server

HTTP connection URL

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