Retrosynthesis model for stereocontrolled reactions

Files produced and used in the publication "Finding relevant retrosynthetic disconnections for stereocontrolled reactions" by Olaf Wiest, Christoph Bauer, Paul Helquist, Per-Ola Norrby, and Samuel Genheden.

• pistachio_ids.txt and reaxys_ids.txt - the database IDs for the Pistachio and Reaxys databases of the reactions that were used to build the proprietary retrosynthesis model
• selected_stereo_reactions_all.csv - all of the USPTO reactions that were selected by the stereocontrolled criterias
• uspto_stereo_template_library.csv - the template and reactions of the USPTO model
• uspto_stereo_expansion_model.onnx and uspto_stereo_unique_templates.csv.gz - the USPTO model input for AiZynthFinder
• stereo_selection_report.html, template_selection_report.html, uspto_stereo_expansion_model_report.html - reports produced by AiZynthTrain for the USPTO model
• chembl_targets.txt - ChEMBL targets used to evaluate the models in the paper
• finder.yml - an example input file for AiZynthFinder