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knu-lcbc / RetroTRAE

Retrosynthetic prediction with Atom Environments
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Could you provide the original version of the dataset? #4

Closed otori-bird closed 2 years ago

otori-bird commented 2 years ago

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.

ashyrmamatov01 commented 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.

otori-bird commented 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.

thanks a lot! i will check it carefully.