zinc-database

Search the ZINC database for drug discovery compounds by ZINC ID, SMILES strings, or supplier codes to retrieve purchasable molecules. The database contains over 230 million chemical compounds available for virtual screening.

Perform a similarity search in the ZINC database by providing a SMILES string and specifying a distance metric, such as a distance of 3. This retrieves a list of structurally similar, purchasable molecules for hit analog discovery.

Retrieve compound properties like SMILES, molecular weight, and LogP directly from the ZINC database. Access is facilitated programmatically to provide essential cheminformatics data for compound evaluation.

Locate and download 3D structures of chemical compounds for docking studies through ZINC's file repositories. The skill facilitates access to retrieve these structural files programmatically.

Find commercially available analogs of a hit compound by searching ZINC using the compound's SMILES string to perform a similarity search. This yields a list of purchasable molecules from the 230M+ compound database.

The ZINC database skill operates without external dependencies, utilizing the CartBlanche22 API for data retrieval and file repositories for 3D structure downloads to search compounds.