Structural Similarity
structural_similarityRetrieve similar chemical compounds from PubChem by providing a compound name or SMILES string. Adjust similarity threshold and result count for targeted searches.
Instructions
PubChem-backed structural similarity search from a compound name or SMILES string.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| query | No | Compound name or identifier. | |
| smiles | No | Canonical or query SMILES string. | |
| threshold | No | PubChem 2D similarity threshold. Default 90. | |
| max_results | No | Maximum similar compounds to return. Default 10. |