Example showing how to update a dataset in ord-data#758
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Example showing how to update a dataset in ord-data#758
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This reverts commit a305364.
This push only updates the files required for this example.
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New example showing how I updated the Golden dataset (open-reaction-database/ord-data#214) after we were notified that some reactant and product SMILES strings were incorrect. The idea behind this example is to document the process of:
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Example enumerating over 2 template files (to account for differences in reaction analysis), and then merging the dataset.
Write the resulting dataset to a pb.gz file with the assinged ord id.
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Additional example showing how to generate dataset by enumerating template files over spreadsheets. Two templates used to accommodate some differences in the tabulated data, and then the datasets are merged together. |
skearnes
approved these changes
Jan 22, 2025
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