alterlab-zinc-db
CommunityAccess ZINC compounds for docking-ready searches.
AuthorAlterLab-IEU
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Access to ZINC's 230M+ purchasable compounds is essential for rapid hit discovery, lead optimization, and docking workflows; this skill centralizes search by ZINC ID or SMILES, supports similarity searches for analog exploration, and provides access to 3D-ready structures for docking.
Core Features & Use Cases
- ZINC search by ID: Retrieve specific compounds using ZINC identifiers with optional output fields.
- SMILES-based searches: Find compounds by chemical structure with exact or similarity-based matching.
- Analog discovery: Identify purchasable analogs via controlled similarity thresholds.
- 3D structures for docking: Access downloadable 3D structures (MOL2/SDF/DOCK-ready formats) for docking workflows.
- Vendor catalogs & batch retrieval: Query across supplier catalogs and perform batch extractions for procurement.
- Random sampling workflows: Generate diverse compound sets for benchmarking and screening.
Quick Start
Use the ZINC skill to query by a ZINC ID or SMILES string and retrieve downloadable 3D structures suitable for docking workflows.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: alterlab-zinc-db Download link: https://github.com/AlterLab-IEU/AlterLab-Academic-Skills/archive/main.zip#alterlab-zinc-db Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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