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Ancillary code to facilitate prediction of retrosynthesis reactions.

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gung-retrosynthesis-ancillary

Ancillary code to facilitate prediction of retrosynthesis reactions.

The file find_certain_reactions.py currently (as of 24 September 2019) takes a single SMILES file as an input. The command python3 find_certain_reactions.py FILE outputs the reaction types next to each reaction that has a non-empty product.

For eventual training with Open_NMT, src and tgt files can be generated from a file of reactions in SMILES format using the commands python3 data_prep_4.py --step2 --step3 --label=src FILE and python3 data_prep_4.py --step2 --step3 --label=tgt FILE. Use the --step1 option with data_prep_4.py only if the reactants and reagents are atom-mapped to the products.

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Ancillary code to facilitate prediction of retrosynthesis reactions.

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