AIChemEco 47k amide coupling conditions (#228)

[bdeadman]

This is the 47k amide coupling conditions dataset from AIChemEco and Guangzhou National Laboratory which I have been pre-reviewing with @pengj28.

[github-actions]

Change summary:

Filename	Added	Removed	Changed
AIChemEco_dataset.pb.gz	0	0	0
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[bdeadman]

Reaction count by Github Actions incorrect. This happens sometimes so may not be a real problem. I've closed and reopened the PR to trigger the checks again.

[github-actions]

Change summary:

Filename	Added	Removed	Changed
AIChemEco_dataset.pb.gz	0	0	0
	0	0	0

[github-actions]

Change summary:

Filename	Added	Removed	Changed
data/47/ord_dataset-47eaacc46c3a4487bbdf99adb1a15e41.pb.gz	47015	0	0
	47015	0	0

[bdeadman]

submission support files.zip
Includes the following files:

• csv file (semicolon separated) of reaction data
• conditions dictionary in json (merged into data table)
• template reaction in pbtxt format
• Jupyter notebook which includes sections for:
  • mapping the conditions dictionary onto the data table from csv file
  • checking the chemical naming and smiles assignment for the reagents
  • enumeration of the template over the data table, with allowance for blank reagents
  • validation and some checks of the dataset

[bdeadman]

@connorcoley @skearnes this is the 47k amide coupling conditions dataset which we have recently discussed by email. Their student has prepared the template and data table with some early review support from me. This should be ready to go but let me know if you want an additional review conducted.

[github-actions]

Change summary:

Filename	Added	Removed	Changed
data/47/ord_dataset-47eaacc46c3a4487bbdf99adb1a15e41.pb.gz	47015	0	0
	47015	0	0

[ctapobep]

I loaded the dataset to Meve, but the ORD page doesn't open. Has the data not reached the ORD web app?

PS: also noticed that the Scientists attribute is filled with the company name. Not sure if it's important though.

[skearnes]

I loaded the dataset to Meve, but the ORD page doesn't open. Has the data not reached the ORD web app?

PS: also noticed that the Scientists attribute is filled with the company name. Not sure if it's important though.

I'm updating the web app today; I'll post here when it's ready.

[skearnes]

https://open-reaction-database.org/dataset/ord_dataset-47eaacc46c3a4487bbdf99adb1a15e41