Fix up some transportDataTest unit tests
Made atomtypeTest unit tests simpler to read and edit.

This commit doesn't change what they do, just refactors the code a bit.
Fix the atomtypeTest unit tests.

One of the test molecules had impossible valence on an oxygen atom
(it had three bonds). RDKit refused to create this from the smiles sting.
I changed the test molecule, and thus changed the atom numbering in the tests.
Also, fromSMILES() Kekulizes everything, so if we want to test Benzene atom types,
we need to specify things via an Adjacency List.
These tests now pass.