My question is how I can assure a certain column does contain a chemical structue in a specific format?
I can check like this:
But I wasn't really able to determine what this would return for example for a String column?
Next question are conversions. Initially SMILES were loaded and then a calculation done with a CDK node. As far as I can tell this will automatically convert a smiles column to a CDK column (CML). Similar in case of the other toolkits like in RDKit. In this cas will above code still be true? (copy & paste of the cell content is still smiles).
Ulimtaltey how can I determine the chemical structure format of a column?
isAdaptable(SmilesValue) will be true, because auto-conversion must still retain the original representation. isCompatible(SmiledValue) is also true, but this is not strictly required. Every CDK column, no matter what the original representation was, is also compatible to Smiles for historical reasons.
You should never call toString() on a cell to get the contents. Use the methods defined the value interfaces (e.g. getSmilesValue() for SmilesValue) instead. There is no rule what toString should return.