What is the ZINC Database Claude Code skill?

It is a specialized capability that allows Claude Code to programmatically search and retrieve chemical data from the ZINC repository for scientific research and drug discovery tasks.

Which version of ZINC does this skill interface with?

This skill primarily focuses on ZINC22, the most current and comprehensive version of the database maintained by UCSF.

Do I need an API key to use the ZINC Database skill?

No, the skill uses the freely accessible CartBlanche22 API, though users should respect the rate limits and terms of service provided by UCSF.

Can I perform similarity searches with this skill?

Yes, the skill supports similarity searches by SMILES string using Tanimoto distance parameters to find structural analogs of a target molecule.

Does this skill provide 3D structures for molecular docking?

Yes, it facilitates the retrieval of 3D-ready molecular structures and provides the necessary tranche information to download docking-compatible files.

ZINC Scientific Database

Name: ZINC Scientific Database
Author: jimmc414

byjimmc414

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324

Ciencia de Datos y ML

Accesses over 230 million purchasable compounds for virtual screening, drug discovery, and cheminformatics research.

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The ZINC Database skill integrates Claude Code with the UCSF ZINC repository, a massive collection of 230M+ commercially available compounds. It enables researchers and AI scientists to perform precise chemical searches by SMILES or ZINC ID, execute Tanimoto similarity searches for analog discovery, and retrieve 3D-ready structures for molecular docking. By automating access to the CartBlanche22 API, this skill streamlines the early stages of drug discovery, lead identification, and chemical space exploration directly within the AI-driven development workflow.

Características Principales

Filter compounds using the Tranche system for properties like LogP and MW
Retrieve random compound samples for chemical diversity benchmarking
Search over 230 million purchasable compounds via ZINC ID or SMILES notation
Access 3D-ready molecular structures optimized for docking studies
Perform similarity and analog searches using Tanimoto distance thresholds
324 GitHub stars

Casos de Uso

Sampling diverse chemical spaces for fragment-based drug discovery
Virtual screening and preparation of docking libraries for drug development
Identifying commercially available analogs for hit-to-lead optimization

Acerca de

Características Principales

Filter compounds using the Tranche system for properties like LogP and MW
Retrieve random compound samples for chemical diversity benchmarking
Search over 230 million purchasable compounds via ZINC ID or SMILES notation
Access 3D-ready molecular structures optimized for docking studies
Perform similarity and analog searches using Tanimoto distance thresholds
324 GitHub stars

Casos de Uso

Sampling diverse chemical spaces for fragment-based drug discovery
Virtual screening and preparation of docking libraries for drug development
Identifying commercially available analogs for hit-to-lead optimization