Can I search for compounds using chemical structures?

Yes, you can perform exact matches or similarity searches using SMILES strings, with the ability to define Tanimoto distance thresholds for finding analogs.

What version of the ZINC database does this skill use?

This skill primarily focuses on ZINC22, which is the most comprehensive and current version containing over 230 million purchasable compounds.

Is it possible to check if a compound is currently purchasable?

Yes, the skill retrieves supplier codes and catalog information, allowing you to cross-reference compounds with specific chemical vendors.

How can I filter compounds by specific properties like LogP or Molecular Weight?

The skill utilizes the ZINC tranche system (e.g., H05P035M400), allowing you to filter molecules based on H-bond donors, LogP, and molecular weight ranges.

Does this skill provide 3D structures for molecular docking?

The skill provides metadata and direct links to download 3D-ready structures in formats like MOL2, SDF, and DB2.GZ from the ZINC file repositories.

ZINC Database Search

Name: ZINC Database Search
Author: K-Dense-AI

byK-Dense-AI

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2,188

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データサイエンスとML

Accesses over 230 million purchasable chemical compounds for virtual screening, drug discovery, and molecular docking studies.

The ZINC Database skill enables Claude to programmatically interface with the ZINC22 repository, a massive collection of commercially available molecules. It allows researchers and developers to perform high-throughput searches by ZINC ID or SMILES strings, execute structural similarity searches for analog discovery, and retrieve 3D-ready molecular structures suitable for docking simulations. By streamlining the retrieval of chemical properties, supplier catalogs, and tranche-based filtering, this skill facilitates efficient lead discovery and chemical space exploration directly within the Claude Code environment.

主な機能

01Access real-time supplier codes and catalog availability

022,188 GitHub stars

03Filter by molecular properties using the ZINC tranche system

04Search 230M+ compounds by ZINC ID or SMILES notation

05Retrieve 3D-ready structures (MOL2, SDF) for molecular docking

06Perform Tanimoto similarity and analog searches with adjustable distance

ユースケース

01Identifying purchasable analogs for lead optimization and SAR studies

02Preparing large-scale virtual screening libraries for drug discovery

03Sampling diverse chemical space for benchmarking molecular docking protocols

What are Skills?·How to Install

Install with 🐟 Skill.Fish

npx skillfish add k-dense-ai/claude-scientific-skills zinc-database

For use in Claude.ai and ChatGPT

Download Skill