search_similar_compounds

Identify chemically similar compounds based on Tanimoto similarity scores for a given SMILES structure. Adjust thresholds and limit results to discover molecular analogs efficiently.

Instructions

Find chemically similar compounds using Tanimoto similarity

Input Schema

Name	Required	Description
`max_records`	No	Maximum number of results (1-10000, default: 100)
`smiles`	Yes	SMILES string of the query molecule
`threshold`	No	Similarity threshold (0-100, default: 90)

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 query molecule",
      "type": "string"
    },
    "threshold": {
      "description": "Similarity threshold (0-100, default: 90)",
      "maximum": 100,
      "minimum": 0,
      "type": "number"
    }
  },
  "required": [
    "smiles"
  ],
  "type": "object"
}

Unofficial PubChem MCP Server

search_similar_compounds

Instructions

Input Schema

Input Schema (JSON Schema)

Other Tools from Unofficial PubChem MCP Server

Related Tools

MCP directory API