zinc-database

Search and retrieve chemical compounds from the ZINC database via the CartBlanche22 API.

8|Updated Nov 19, 2025

Search Tags:#virtual screening #drug discovery #compounds #chemical database #cheminformatics #zinc

Ready to run

npx skills add https://github.com/sanand0/scientific-research --skill zinc-database-sanand0

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: zinc-database
Source: https://github.com/sanand0/scientific-research/tree/main/.claude/skills/zinc-database
Command: npx skills add https://github.com/sanand0/scientific-research --skill zinc-database-sanand0

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes references (resource) components.

What problem does it solve?

This Skill provides programmatic access to the ZINC database, enabling researchers to efficiently search and retrieve vast numbers of purchasable chemical compounds for drug discovery and virtual screening.

Core Features & Use Cases

Compound Searching: Search by ZINC ID, SMILES, or supplier codes.
Similarity Searches: Find structurally similar compounds for analog discovery.
Data Retrieval: Access 3D-ready structures, SMILES, and supplier information.
Use Case: A medicinal chemist needs to find commercially available analogs of a promising hit compound. They can use this Skill to search ZINC by the hit compound's SMILES string and retrieve a list of similar, purchasable molecules.

Quick Start

Use the zinc-database skill to find 100 random drug-like compounds.

Frequently Asked Questions about zinc-database

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

FAQPage Schema

How do I search the ZINC database for purchasable chemical compounds by SMILES?▼

Search the ZINC database by providing a SMILES string to find purchasable chemical compounds and retrieve supplier information. This enables you to identify commercially available molecules matching your structural query.

Can I find structurally similar compounds for drug discovery using ZINC IDs?▼

Yes, ZINC ID searches support similarity lookups to find structurally similar compounds for drug discovery. You can discover commercially available analogs of promising hit compounds by querying the 230M+ compound database.

What is the best way to retrieve 3D-ready structures from a chemical database for virtual screening?▼

Retrieving 3D-ready structures from a chemical database involves querying ZINC by ZINC ID, SMILES, or supplier codes. The database provides 3D-ready structures, SMILES, and supplier data for virtual screening workflows.

Does the ZINC database API support searching by supplier codes?▼

Yes, the ZINC database API supports searching by supplier codes. Utilizing the CartBlanche22 API for ZINC22 data access, it retrieves compound data including 3D-ready structures and SMILES strings.

How do I access 230 million purchasable compounds for virtual screening programmatically?▼

Access 230M+ purchasable compounds programmatically through the ZINC database API. It supports searches by ZINC ID, SMILES, and supplier codes, returning chemical structures and supplier information for virtual screening.

What are the limitations of using ZINC database searches for cheminformatics?▼

ZINC database searches require valid ZINC IDs, SMILES strings, or supplier codes to function. The system relies on the CartBlanche22 API for ZINC22 data access, which may limit retrieval to available purchasable compounds.