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Performs 3D shape-based similarity searching using ROCS (OpenEye), USRCAT (ultra-fast), Open3DAlign (RDKit), ESPSim (electrostatic), and ShaEP with explicit handling of Tanimoto-Combo (shape + color), shape vs ECFP4 complementarity, conformer-ensemble searching, alignment optimization, and scaffo...
Agent skill for Data Scientist, ML / AI Engineer, Researcher, published by BioTender-max. Project details and file access are provided by the publisher.
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