Adapt Unittests to new RDKit SMILES

[c-w-feldmann]

The new RDKit version changes how smiles are formulated.
e.g. OC[C@H]1OC(S[Au])[C@H](O)[C@@H](O)[C@@H]1O -> OC[C@H]1OC([S][Au])[C@H](O)[C@@H](O)[C@@H]1O