Uploading Dataset for subset of flow nanomole paper

open-reaction-database / ord-data

Official data repository for the Open Reaction Database

https://open-reaction-database.org

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Uploading Dataset for subset of flow nanomole paper #26

Closed mwleklin closed 3 years ago

mwleklin commented 3 years ago

This is a enumerated dataset of the first 1536 reactions from the nanomole flow paper. I was unable to open the larger dataset with all 5000+ reactions at this time. I used the web editor to make this dataset. First_Submission.zip

skearnes commented 3 years ago

Hey Mike, thanks for the submission! I started an email thread to unblock the 5k set; I think let's wait on that and update this PR when it's ready. In the meantime, you should be able to use the command line to do the enumeration outside of the web editor:

$ python ord_schema/scripts/enumerate_dataset.py \
    --spreadsheet=<spreadsheet.csv> \
    --template=<template.pbtxt> \
    --output=<dataset.pbtxt>