zinc-database

Search ZINC by SMILES to locate purchasable small-molecule candidates using similarity and analog discovery. The skill queries ZINC22 via CartBlanche22 endpoints, applying distance thresholds to return matching ZINC IDs and SMILES for screening libraries.

Retrieve docking-ready 3D structures from ZINC22 by searching for compounds and downloading structures organized by tranches. These tranche metadata entries support property-driven filtering for virtual screening and docking library preparation.

Find purchasable analogs from a known ZINC ID by running a similarity search with Tanimoto-style distance thresholds. The skill uses CartBlanche22 endpoints to expand hit lists into purchasable analogs and returns selectable output fields for screening.

Random chemical space sampling is supported to generate random compound sets for benchmarking and library building. You can sample fragment, lead-like, and drug-like subsets from ZINC22 to prepare diverse screening libraries.

Filter ZINC compound search results by physicochemical properties using tranche metadata and subset filtering parameters. The skill applies parameterized search logic via CartBlanche22 endpoints to return compounds matching specific property-driven criteria.

ZINC22 provides direct access to purchasable small-molecule candidates with docking-ready 3D structures organized by tranches. It supports SMILES queries, ZINC ID lookups, and supplier code searches with similarity thresholds for targeted analog discovery.