sustainable-processes / pura

Clean chemical data quickly
MIT License
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resolve_identifiers should return the identifier values #25

Closed marcosfelt closed 1 year ago

marcosfelt commented 1 year ago

Would it be possible to generate output without the additional text? Of course this is easy to remove, but again it adds an additional step. I mean this: COc1ccccc1P(CCP(c1ccccc1)c1ccccc1OC)c1ccccc1 instead of this: **[CompoundIdentifier(identifier_type=<CompoundIdentifierType.SMILES: 2>, value='**COc1ccccc1P(CCP(c1ccccc1)c1ccccc1OC)c1ccccc1**', details=None)]**.

I am actually for this change. resolve_identifiers is supposed to be a convenience function, and the most common use case would be just putting in a list of names and wanting back SMILES, Inchi, etc. I'll go ahead and make this change.