zinc-database

Search the ZINC database by SMILES and retrieve compound data.

Updated Aug 23, 2026

Search Tags:#SMILES #drug discovery #docking #analog search #ZINC22

Ready to run

npx skills add https://github.com/dakesan/cc-dnawork-plugin --skill zinc-database-dakesan

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: zinc-database
Source: https://github.com/dakesan/cc-dnawork-plugin/tree/main/scientific-skills/zinc-database
Command: npx skills add https://github.com/dakesan/cc-dnawork-plugin --skill zinc-database-dakesan

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires requests, pandas, and includes scripts (resource) and references (resource) components.

## What problem does it solve? This Skill enables programmatic exploration of the ZINC database to find purchasable compounds, perform SMILES-based searches, and access 3D structures for docking and virtual screening.

## Core Features & Use Cases

Search by ZINC ID, SMILES, supplier codes, and random sampling for library creation.
Access 3D-ready structures and interpret tranche properties for drug-likeness filtering.
Use-case example: assemble a diverse docking library from ZINC22 based on a target’s physicochemical criteria.

Quick Start

Query a exact SMILES match: curl "https://cartblanche22.docking.org/smiles.txt:smiles=c1ccccc1&output_fields=zinc_id,smiles"