Implement predict logic based on the spectra data

[vcnainala]

[stefhk3]

Just one comment here: I found it matters to try to optimize things in the loop as much as possible. Since we do the prediction for potentially many atoms in a molecule and each atom requires potentially many fallbacks, small amounts of time add up. So it might make sense to generate the HOSE code once outside the loop and then split the string by separator in the loop instead of newly generating an x sphere hose code in each loop iteration. Also, the speed of the query is important. In MySQL, the like operator uses indexes, as opposed to some other operators.