BeClaude

zinc-database

New
SmitheryProductivity & Businessby davila7

Access ZINC (230M+ purchasable compounds). Search by ZINC ID/SMILES, similarity searches, 3D-ready structures for docking, analog discovery, for virtual screening and drug discovery.

About this Skill

This skill enables direct access to the ZINC database of over 230 million purchasable compounds from within Claude Code. It allows you to search by ZINC ID or SMILES, perform similarity searches, retrieve 3D-ready structures for docking, and discover analogs, making it invaluable for virtual screening and drug discovery workflows.

Install & Usage

1
Create the skills directory
mkdir -p .claude/skills
2
Download the skill file
mkdir -p .claude/skills && curl -o .claude/skills/zinc-database.md https://raw.githubusercontent.com/davila7/claude-code-templates/main/cli-tool/components/skills/scientific/zinc-database/SKILL.md
3
Invoke in Claude Code
/zinc-database

Use Cases

Search for a specific compound by its ZINC ID to retrieve its SMILES and properties.
Find analogs of a known active compound using similarity search to expand screening libraries.
Retrieve 3D structures of compounds for molecular docking simulations.
Perform substructure searches to identify compounds with specific functional groups.
Filter compounds by molecular weight, LogP, or other properties for lead optimization.
Batch download compound data for offline virtual screening pipelines.

Usage Examples

1

/zinc-database search ZINC000000000001

2

/zinc-database similarity smiles CCO

3

/zinc-database analogs ZINC000000000001

View source on GitHub
productivity

Frequently Asked Questions

What is zinc-database?

This skill enables direct access to the ZINC database of over 230 million purchasable compounds from within Claude Code. It allows you to search by ZINC ID or SMILES, perform similarity searches, retrieve 3D-ready structures for docking, and discover analogs, making it invaluable for virtual screening and drug discovery workflows.

How to install zinc-database?

To install zinc-database, create the .claude/skills directory in your project, then run the curl command to download the skill file. Once installed, invoke it in Claude Code with /zinc-database.

What is zinc-database best for?

zinc-database is a community categorized under Productivity & Business. It is designed for: productivity. Created by davila7.

What can I use zinc-database for?

zinc-database is useful for: Search for a specific compound by its ZINC ID to retrieve its SMILES and properties.; Find analogs of a known active compound using similarity search to expand screening libraries.; Retrieve 3D structures of compounds for molecular docking simulations.; Perform substructure searches to identify compounds with specific functional groups.; Filter compounds by molecular weight, LogP, or other properties for lead optimization.; Batch download compound data for offline virtual screening pipelines..