Some Stuff

C8H16 this time. The central bridge has split into two parts, it seems. The clustering is somewhat artificial, I suppose... An example from one of these is C=C(C(C)C)C(C)C, and from the other is C=CC(CC)CCC. Hmmm.

Another one (C7H14 this time): It's a bit cumbersome, but I managed to get smiles strings to show as tooltip text. This tells me that the three vertices in the center of this picture (the bridging ones) are C=C(C)CCCC, C=C(CC)C(C)C, and C=C(CC)CCC. Not sure why. Oh, and the 'lobe' on the left seem to be (all?) non-cyclic, while the ones on the right seem to be cyclic, which makes sense.

hmmm. Been a month. Oh well. Here is a picure of an 'isomer network': for the isomers of C6H12. I generated them using molgen , compared the structures all-v-all with the CDK , and visualized the connectivity graph with the help of JUNG . So hardly any work actually by me... Each vertex in the graph is a structure, and each edge is a tanimoto similarity between fingerprints of greater than 0.5 - fairly arbitrary, but I just wanted to see if it worked. The next step is to use predicted spectrum similarity instead of molecular-fingerprint similarity.