Update ReactionRole use in get_reaction_smiles

[skearnes]

• Updates get_reaction_smiles to accept ReactionRole.UNSPECIFIED as a marker for reactants and/or products. The test dataset does not have product reaction roles set, and this was causing reaction SMARTS queries to fail since reaction SMILES were not being generated as part of the dataset creation (and thus the rdkit.reactions table was empty).
• Adds examples of additional chemistry-aware search functions.
• Makes RDKitMol table fingerprint columns explicit in the ORM mapper for improved readability and IDE inference.
• Silence RDKit logging when the ORM is imported.
• Set the default log level to DEBUG.

[qai222]

Updates get_reaction_smiles to accept ReactionRole.UNSPECIFIED as a marker for reactants and/or products. The test dataset does not have product reaction roles set, and this was causing reaction SMARTS queries to fail since reaction SMILES were not being generated as part of the dataset creation (and thus the rdkit.reactions table was empty).

Does this only affect the test dataset?

[skearnes]

Updates get_reaction_smiles to accept ReactionRole.UNSPECIFIED as a marker for reactants and/or products. The test dataset does not have product reaction roles set, and this was causing reaction SMARTS queries to fail since reaction SMILES were not being generated as part of the dataset creation (and thus the rdkit.reactions table was empty).

Does this only affect the test dataset?

No, there are about 1k inputs and 250k outcomes in the database that have an UNSPECIFIED reaction role. In cases where there was no explicit REACTANT or PRODUCT, these reactions will now be able to generate reaction SMILES.

[skearnes]

@qai222 could you please approve?