search_similar_compounds
Identify chemically similar compounds by entering a SMILES string, setting a similarity threshold, and specifying result limits on the ChEMBL MCP Server.
Instructions
Find chemically similar compounds using Tanimoto similarity
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| limit | No | Number of results to return (1-1000, default: 25) | |
| similarity | No | Similarity threshold (0-1, default: 0.7) | |
| smiles | Yes | SMILES string of the query molecule |
Input Schema (JSON Schema)
{
"properties": {
"limit": {
"description": "Number of results to return (1-1000, default: 25)",
"maximum": 1000,
"minimum": 1,
"type": "number"
},
"similarity": {
"description": "Similarity threshold (0-1, default: 0.7)",
"maximum": 1,
"minimum": 0,
"type": "number"
},
"smiles": {
"description": "SMILES string of the query molecule",
"type": "string"
}
},
"required": [
"smiles"
],
"type": "object"
}