One with smiles strings on

Slightly more useful/comprehensible.
Also, this is a more interesting isomer space (C3H7ON) which is more fragmented at a 50% similarity cutoff.

Comments

The things is... you need to be able to come up with a similarity measure based on the structures that matches the similarity in spectral space...
gilleain said…
Well, I'm just going to use predicted spectra vs experimental, as I've done before.

In fact, NMRShiftDB has a lot of C6H10s (31 of the 77 isomers), so that's where I will start...