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zinc-database

Query ZINC22 purchasable compounds by ZINC ID, SMILES, or random sampling.

18|1|Updated Dec 27, 2025
Search Tags:#cheminformatics#drug-discovery#smiles#virtual-screening#zinc#analog-search
One-click install
npx skills add https://github.com/LogauaEngstrom/claude-scientific-skills --skill zinc-database-logauaengstrom
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: zinc-database
Source: https://github.com/LogauaEngstrom/claude-scientific-skills/tree/main/scientific-skills/zinc-database
Command: npx skills add https://github.com/LogauaEngstrom/claude-scientific-skills --skill zinc-database-logauaengstrom

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes references (resource) components.

What problem does it solve?

Access to the ZINC database (ZINC22) for researchers who need to locate purchasable compounds, identify analogs via SMILES similarity, and download ready-to-dock structures to accelerate virtual screening and lead discovery workflows.

Core Features & Use Cases

  • Search by ZINC ID to retrieve exact compounds with essential fields such as smiles, catalogs, and tranche.
  • Search by SMILES for exact or similarity-based retrieval, with adjustable distance thresholds to explore chemical space.
  • Query by supplier codes or catalogs to verify availability and cross-reference vendor offerings.
  • Generate random compound sets for screening, benchmarking, or diversity analyses.

Quick Start

Query ZINC22 for drug-like compounds similar to a SMILES string and export zinc_id, smiles, and catalogs.

Frequently Asked Questions about zinc-database

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I search for purchasable chemical compounds by SMILES string for virtual screening?▼

To search for purchasable chemical compounds by SMILES string, query ZINC22 using SMILES similarity to retrieve exact or similar structures. You can apply adjustable distance thresholds to explore chemical space and return fields like zinc_id, smiles, and catalogs.

What is ZINC22 used for in drug discovery and cheminformatics?▼

ZINC22 is used in drug discovery and cheminformatics to locate purchasable compounds, identify chemical analogs, and download ready-to-dock structures. It supports lead discovery, virtual screening workflows, and structure-based docking research.

Can I retrieve compound availability and supplier catalogs using a ZINC ID?▼

Yes, you can retrieve compound availability and supplier catalogs by querying ZINC22 with a ZINC ID. The query returns essential fields including smiles, catalogs, and tranche to verify vendor offerings and cross-reference supplier codes.

How do I generate a random set of chemical compounds for diversity analysis?▼

To generate a random set of chemical compounds for diversity analysis, use the random sampling API endpoint in ZINC22. This returns random compound sets with fields like zinc_id and smiles, useful for screening, benchmarking, and diversity analyses.

Does this ZINC database query tool require external cheminformatics dependencies?▼

No, this ZINC database query tool does not require external dependencies. It directly exposes API endpoints for ZINC22 CartBlanche searches, SMILES similarity, random sampling, and supplier-code lookups without needing additional cheminformatics libraries.

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