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open-reaction-database / ord-schema

Schema for the Open Reaction Database
https://open-reaction-database.org
Apache License 2.0
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Dative bond support #495

Closed skearnes closed 4 years ago

skearnes commented 4 years ago

RDKit supports dative bonds in SMILES but it's not clear to me that this is generally supported by other toolkits. For instance, the OEChem TK documentation doesn't mention them.

Should this affect our recommendations for e.g. representing coordination complexes in reactions?

(Credit to @brilee for the question.)

skearnes commented 4 years ago

Closing this; we decided that it's fine to require RDKit for this case, and we can always prepare Molfiles or non-dative SMILES if needed.