> They ALL have dot-separated structures? Should one expect
> a canonical order of fragments?
Yes, there should clearly be a canonical ordering of fragments (e.g., smallest
to largest). That’s a key bug - thanks for pointing it out - I’ll make sure
it’s resolved for OB-2.4.
-Geoff
I can't seem to get a consistent canonical smiles for some structures.
sdf -> cansmi -> cansmi should give the same value for both cansmi, no?
Here's an example where it doesn't (I have more from pubchem).
They ALL have dot-separated structures? Should one expect
a canonical order of fragments?
