Wishlist: Pfizer 47k HTE dataset

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

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Wishlist: Pfizer 47k HTE dataset #158

Open connorcoley opened 1 year ago

connorcoley commented 1 year ago

https://chemrxiv.org/engage/chemrxiv/article-details/63581205aca1989b92e4d77c

Status: data will be released upon publication

bdeadman commented 5 months ago

This dataset is getting close to submission now. There is now a basic dataset (39k reactions) which passes essential validation checks. There are however some chemical inputs (including solvent) which are only defined by name (no SMILES). I'm going to attempt to add in the SMILES for the most common recurring chemicals so rdkit can index them.