Latest commits

[joegilkes]

Sorry, just realised I hadn't pushed my latest commits onto my fork so I missed them when I set up the PR earlier.

Just a couple of tweaks:

• Added the automatic removal of spectator molecules from predicted reactions, which streamlines things down the line by simplifying the OpenBabel OBMols and therefore the intermediate SMILES strings, and therefore the creation of Morgan FPs. Spectators get removed by FP subtraction anyway so it doesn't change much, but streamlines radical canonicalisation a lot.
• The output node activation function selection requires a hacky workaround to force its hand, because for some reason SKLearn makes it so it gets overriden to be a linear activation.