ZINC Database

Overview

ZINC is a freely accessible repository of 230M+ purchasable compounds maintained by UCSF. Search by ZINC ID or SMILES, perform similarity searches, download 3D-ready structures for docking, discover analogs for virtual screening and drug discovery.

Scripts

scripts/query_zinc.py — query the ZINC22 CartBlanche API via form-encoded POST (stdlib only, JSON to stdout):

python scripts/query_zinc.py id ZINC000019632618 --wait     # ZINC-ID lookup, rows as JSON
python scripts/query_zinc.py random --count 100 --subset lead-like   # returns a task id
python scripts/query_zinc.py result <task-id>               # fetch that task's rows later