Closed otori-bird closed 2 years ago
Apologies for the late reply. We uploaded the reaction dataset in SMILES format (here). A line consists of a product-reactant with tab-delimited. Note that all of them are single product reactions. Please refer to the RetroTRAE paper for more about preprocessing details.
Apologies for the late reply. We uploaded the reaction dataset in SMILES format (here). A line consists of a product-reactant with tab-delimited. Note that all of them are single product reactions. Please refer to the RetroTRAE paper for more about preprocessing details.
thanks a lot! i will check it carefully.
i unzipped 'raw_data.tar.bz2' but got the molecules represented by atomic environments. could you provide the original version of the dataset that is represented by SMILES or SMARTS?
Any help would be greatly appreciated.