AiZynthFinder 在线逆合成

AiZynthFinder 4.4.1 runs locally in browser Workers. The original USPTO policy uses FP32 ONNX inference, with RDKit 2026.03.6 and RDChiral C++ chemistry compiled to WebAssembly. Monte Carlo tree search proposes up to five-step routes and checks precursors against 17,422,831 ZINC stock entries using exact InChIKey lookup in downloaded shards. Inspect each transformation and reuse precursor structures in prediction, molecular calculation or reported-reaction search.

Method references: AiZynthFinder · AiZynthFinder browser implementation and validation