Active-learning virtual screening over un-enumerated combinatorial libraries. Probabilistically search reagent space with your reaction SMARTS and scoring objective.
Define the reaction SMARTS and choose how synthesized products are scored during Thompson Sampling.
Provide one reagent source per reaction component. Use SMILES text (one per line) or upload a .smi file with SMILES name rows.
Control warmup sampling, search length, and optional prior settings passed to the PatWalters/TS worker.