zinc-database

Source: https://github.com/aipoch/medical-research-skills

When to Use

Use this skill when you need to:

1. Build a virtual screening library by sampling purchasable compounds (e.g., fragment/lead-like/drug-like subsets).
2. Retrieve compounds by identifier (ZINC ID) for follow-up analysis, procurement, or reporting.
3. Search by structure (SMILES) to find exact matches or analogs via similarity thresholds.
4. Validate supplier availability by querying supplier/catalog identifiers and mapping them to ZINC entries.
5. Download docking-ready 3D structures (e.g., MOL2/SDF/DB2) organized by ZINC tranches for docking pipelines.

Key Features