GreenGroup/RMG-Py — pull request #75 by nickvandewiele (2012-05-23 10:25:52+00:00)
Title: Getters to InChIKey and augmented InChI in Molecule

This branch adds

-getter to the hashed InChI via OpenBabel similar to the InChI getter already present.
-creates the 'augmented InChI' to cope with structures having more than one unpaired electron. This is done by adding a layer to the InChI(Key) named 'mult' followed by the total number of unpaired electrons + 1

-unit tests for the new functionality

Since the added methods do not intrude previous functionality nor do they add fields to Molecule, I don't see many risks in adding this.

A possible improvement would be to externalize all getters to line identifiers from Molecule and put them in a separate module.