substructure_search
Identify compounds with a specific chemical substructure using SMILES string input and retrieve relevant results from PubChem’s extensive database.
Instructions
Find compounds containing a specific substructure
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| max_records | No | Maximum number of results (1-10000, default: 100) | |
| smiles | Yes | SMILES string of the substructure query |
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 substructure query",
"type": "string"
}
},
"required": [
"smiles"
],
"type": "object"
}