Skill UI

Query UCSF’s ZINC22 repository of 230M+ purchasable compounds via the web UI or CartBlanche APIs to fetch IDs/SMILES, run similarity, supplier, or random sampling, and assemble docking-ready libraries for virtual screening.

Rowan is a cloud-native workflow platform providing a unified Python API for complex molecular modeling and medicinal chemistry tasks. It handles property prediction (pKa, descriptors), conformational analysis, molecular docking, and molecular dynamics. Users can run scalable, multi-step drug discovery pipelines and batch screening campaigns without managing local high-performance computing infrastructure.