ZINC Search By Smiles
Structure-search the ZINC22 (and legacy ZINC20) database by SMILES via the CartBlanche22 async structure-search API. Submits the query, polls for completion (within 30s), and returns matching compounds with zinc_id, SMILES, the matched substructure SMILES, formula, MW, LogP, InChIKey, source database, and vendor-catalog count. Use dist=0 (default) for exact matches and a small positive dist (e.g. 1-4) for graph-edit-distance similarity; adist is the anonymized (atom-type-agnostic) distance. Ret…
Overview
Structure-search the ZINC22 (and legacy ZINC20) database by SMILES via the CartBlanche22 async structure-search API. Submits the query, polls for completion (within 30s), and returns matching compounds with zinc_id, SMILES, the matched substructure SMILES, formula, MW, LogP, InChIKey, source database, and vendor-catalog count. Use dist=0 (default) for exact matches and a small positive dist (e.g. 1-4) for graph-edit-distance similarity; adist is the anonymized (atom-type-agnostic) distance. Returns the ZINC IDs you then feed to ZINC_get_compound / ZINC_get_purchasable. Replaces the retired zinc15.docking.org service.
Schema
JSON Schema the agent (or your API call) must match.
View JSON schemaExpandCollapse
Examples (1)
Default ZINC Search By Smiles call
Identifiers
- Catalog ID
- tu_ZINC_search_by_smiles
- Tool name
- ZINC_search_by_smiles
- Added
- 2026-04-30 22:47Z
- Tags
- tooluniverse, slow