RetroSynFormer: Planning multi-step chemical synthesis routes via a Decision Transformer

Overview This repository contains the datasets used in "RetroSynFormer: Planning multi-step chemical synthesis routes via a Decision Transformer". The repository contains the building blocks, templates and routes for the Standard, Small and Large datasets. In addition, predicted N1 and N5 routes mentioned in the publication is also attached. Code is available at: https://github.com/emmaryd/retrosynformer/tree/main File Description Building Blocks: standard_building_blocks.csv → set of building block included in the standard dataset small_building_blocks.csv → set of building block included in the small dataset large_building_blocks.csv → set of building block included in the large dataset Reaction Templates: standard_reaction_templates.pickle → reaction templates included in the standard dataset small_reaction_templates.pickle → reaction templates included in the small dataset large_reaction_templates.pickle → reaction templates included in the large dataset Routes: standard_routes.json → routes in the standard dataset small_routes.json → routes in the small dataset large_routes.json → routes in the large dataset Predicted routes: predicted_routes_bw50_n1.json → predictions for N1 test set, using the model trained on standard dataset, using beam width = 50 predicted_routes_bw50_n5.json → predictionsfor N5 test set, using the model trained on standard dataset, using beam width = 50