find_similar_compounds
Find compounds structurally similar to a SMILES query using Tanimoto similarity, so you can expand a known binder into analogue candidates.
Instructions
Compounds structurally similar to a SMILES string, by Tanimoto similarity. Use to expand from a known binder to its analogues.
Tool call template
Replace each placeholder with a value matching the input schema. Only required parameters are included; add optional parameters as needed.
{
"id": 1,
"jsonrpc": "2.0",
"method": "tools/call",
"params": {
"arguments": {
"smiles": "<smiles>"
},
"name": "find_similar_compounds"
}
}Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| limit | No | ||
| smiles | Yes | SMILES of the query structure | |
| threshold | No | Similarity percentage cutoff |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
No arguments | |||