Try the Materials Informatics Toolkit, which is designed to easily handle SMILES data. This and other helpful add-ins are available in the JMP® Marketplace
See if this facility in JMP is helpful towards your goal. Click the red triangle at the top of the design platform before clicking the Make Table button and select Simulate Response. Now when you click Make Table, you get another window in addition to the data table. You can specify the parameter values associated with each efect and the random error variance. There is a button to update the response column in the data table after you change the parameter values.
