search_similar_compounds
Find chemically similar compounds in PubChem using Tanimoto similarity. Input a SMILES string, set a similarity threshold, and retrieve relevant results for chemical analysis.
Instructions
Find chemically similar compounds using Tanimoto similarity
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| 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"
}