Hi Rocco,
I'm glad you found that, it saves us all a lot of head scratching. :-)
I think the approach you describe - do an MCS calculation and then use the
resulting SMARTS to determine the atom mapping - is the best approach for
finding a mapping between molecules if you aren't sure that one is a
Oops. Turns out that the issue I had with the found substructure SMARTS not
matching the original molecules was a rather bone-headed bug in my code --
I was accidentally swapping the molecules with respect to the function
signature. Sorry for the false alarm.
I'm still curious if there is an easie
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