Closed qai222 closed 1 year ago
Thanks; I'll take a look at that dataset.
Hi @qai222, looks like this is related to a known issue in the rdkit cartridge; I'm trying to come up with a workaround: https://github.com/rdkit/rdkit/discussions/4431#discussioncomment-5711515
I've narrowed this down to ord-b9026cb387d2437ca7b0c276c5ec3713
, specifically the reaction input [O-]CC.[Ti+5].[O-]CC.[O-]CC.[O-]CC.[O-]CC
Also worth noting that this works on AWS Aurora, where the rdkit extension version is 3.8 (instead of 4.0 available on conda)
Note that there is an explicit skip for this case here: https://github.com/open-reaction-database/ord-schema/blob/main/ord_schema/orm/database.py#L162
Describe the bug
ord_schema.orm.database.add_rdkit
error out for a particular dataset.To Reproduce