search_similar_compounds
Identify chemically similar compounds based on Tanimoto similarity scores for a given SMILES structure. Adjust thresholds and limit results to discover molecular analogs efficiently.
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) |