The MiniDrugBank molecule set was drawn from the DrugBank database, and contains a similar diversity of atom types in a smaller number of molecules (Section 2.4). Initial and maximum scores across all SMARTY simulations for MiniDrugBank are shown in Table . The total number of reference atom types represented in MiniDrugBank, 37, is considerably larger than the number of reference atom types in AlkEthOH or PhEthOH, making this a more challenging test case. As a consequence, the average total scores run lower, often at 70-80%, than in the case of the simpler test sets (Table ). We therefore focus further evaluation on the the elemental SMARTY sampler (SMARTY ), which reduces the combinatorial explosion of types and thus is particularly suitable for bigger and more complex molecule sets. Accordingly, the evaluation of these results is in terms of partial scores, rather than total scores (Section 2.4).