search

open-reaction-database / ord-data

Official data repository for the Open Reaction Database
https://open-reaction-database.org
Creative Commons Attribution Share Alike 4.0 International
210 stars 53 forks source link

Add Baumgartner et al. C-N reaction dataset #166

Closed marcosfelt closed 2 weeks ago

marcosfelt commented 1 year ago

Add data from this paper: http://doi.org/10.1021/acs.oprd.9b00236

Code used to generate dataset is here: https://github.com/sustainable-processes/multitask/blob/69606a102b981bf2c207efd72741503fc4a349e3/multitask/etl/etl_baumgartner_cn.py

marcosfelt commented 1 year ago

Also, could you add Daniel Wigh dswigh@gmail.com as a contributor on this PR in the final commit message?

skearnes commented 1 year ago

Also, could you add Daniel Wigh dswigh@gmail.com as a contributor on this PR in the final commit message?

Does Daniel have a GitHub account? We can tag him here as a contributor but unless he makes a commit he won't be in the git history. Alternatively, you could add him in the provenance section of the reactions?

skearnes commented 1 year ago

Can you please add these notes (https://github.com/sustainable-processes/multitask/blob/69606a102b981bf2c207efd72741503fc4a349e3/multitask/etl/etl_baumgartner_cn.py#L6) and a link to the code in the dataset description (not just the PR description)?

skearnes commented 1 year ago

Can you please add the conversion values here: https://github.com/open-reaction-database/ord-schema/blob/main/proto/reaction.proto#L844

skearnes commented 1 year ago

Can you please add these notes (https://github.com/sustainable-processes/multitask/blob/69606a102b981bf2c207efd72741503fc4a349e3/multitask/etl/etl_baumgartner_cn.py#L6) and a link to the code in the dataset description (not just the PR description)?

Link to the relevant field: https://github.com/open-reaction-database/ord-schema/blob/main/proto/dataset.proto#L27

skearnes commented 2 weeks ago

@marcosfelt I'm closing this due to inactivity.