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.
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The zinc-database skill provides access to the ZINC database, a comprehensive repository of over 230 million purchasable compounds aimed at facilitating drug discovery and virtual screening. This skill addresses the need for efficient compound searches by offering functionalities that allow users to quickly find and retrieve molecular structures using various identifiers such as ZINC IDs or SMILES notation. It streamlines the process of compound discovery for researchers and developers in the pharmaceutical industry, enhancing their ability to explore chemical diversity and identify potential drug candidates.
You can access the ZINC database through the web interface at https://zinc.docking.org/ or programmatically via the CartBlanche22 API.
You can perform searches by ZINC ID, SMILES notation, and supplier codes to retrieve specific compounds or explore chemical diversity.
The API allows for customizable search fields and returns data in text or JSON format, but ensure to check the documentation for any usage limits.
Yes, you can perform similarity searches using SMILES with optional distance parameters to find compounds with structural similarities.
The skill primarily focuses on ZINC22, the current version, but also supports queries for ZINC20 and ZINC15.
Quick Setup:
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K-Dense-AI/claude-scientific-skills