open-reaction-database / ord-schema

Schema for the Open Reaction Database
https://open-reaction-database.org
Apache License 2.0
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Generate Reaction SMILES and include in the pb dataset files #750

Open bdeadman opened 3 weeks ago

bdeadman commented 3 weeks ago

As requested in email to help@open-reaction-database.org

The ORD has already has helper tools to generate reaction SMILES and I think this is used in the ord-interface search tool.

Do we want to run the helper during dataset contribution (or GitHub actions on dataset submission) if the REACTION_SMILES is empty. This would include the reaction SMILES in all reaction messages by default, and make it easier for users of ord-data to work with REACTION_SMILES (without additional pre-processing).