This chemical list consists of all substance records with a structure assigned, and using a set of substructural filters that has been developed based on community input. The substructural filters are
Bundle of public retrosynthesis benchmark datasets used for one-step reaction prediction and multi-step route-planning validation. See DESCRIPTION.md and README.md in the archive.
mcts_examples.pdf contains routes found by the 3N-MCTS algorithm. heuristicBFS_examples.pdf contains routes found by heuristic best first search without policy network and in-scope filter.
