re-mat / clowder-extractors

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Verify that all inputs have a SMILES string #10

Closed BenGalewsky closed 1 year ago

BenGalewsky commented 1 year ago

Right now we are deciding whether a row is empty or contains an input by looking to see if the SMILES property is there. This makes it easy for the transformer to quietly skip rows that are missing the SMILES string.

We need to use other criteria and then signal an exception if the SMILES string is missing.

Approach

  1. Convert - in measured mass or volume to None
  2. The test for an empty row is if not Name and not SMILES and not mass and not volume
  3. If the row is not considered empty then raise an exception if SMILES or name is missing