Merge pull request #7 from huldash/master

Rewrote getFormulaAndChargeFromInChI.m
use chemaxon to get nH and z from inchis (rather than our DIY parser which had bugs)
making it easier to debug the example script wolf.py
changed getKeggpKas to use the inchi directly without converting it first to a SMILES
added a specific test for command line cxcalc