Cortexa research tool·chemistry·pubchem

PubChem Search Compounds By Similarity

Search by similarity (Tanimoto coefficient), returns CID list of compounds with similarity above threshold to given SMILES molecule. Returns up to max_results CIDs (default 10).

Livelast probed 2026-04-30 23:07Z· 108msCortexa

Status

The most recent probe succeeded. Safe to call from the agent today.

Last probed: 1d ago
Last success: 1d ago
Last latency: 108ms

Schema

JSON Schema the agent (or your API call) must match.

{
  "properties": {
    "max_results": {
      "default": 10,
      "description": "Maximum number of CIDs to return (default: 10, max: 10000).",
      "type": "integer"
    },
    "smiles": {
      "description": "SMILES expression of target molecule.",
      "type": "string"
    },
    "threshold": {
      "default": 0.9,
      "description": "Similarity threshold (between 0 and 1), e.g., 0.9 means 90% similarity.",
      "type": "number"
    }
  },
  "required": [
    "smiles",
    "threshold"
  ],
  "type": "object"
}

Examples (1)

Default PubChem Search Compounds By Similarity call

public-safeinput

{
  "max_results": 1,
  "smiles": "CC(=O)Oc1ccccc1C(=O)O",
  "threshold": 1
}

Expected response keys: success

Anonymous-safe example. Rate-limited; no sign-in required.

Identifiers

Catalog ID: tu_PubChem_search_compounds_by_similarity
Tool name: PubChem_search_compounds_by_similarity
Added: 2026-04-30 22:47Z
Tags: tooluniverse

Back to catalog