Reaction transforms are generic reactions which operate on
a set of reactants to produce reactions and products. Reaction
transforms are expressed rigorously by SMIRKS. In a GA, SMIRKS
are ideal for "mutating" or "mating" one generation of molecules
into the next.
Canonicalized SMILES and Thor enable us to immediately
determine whether an evolved molecule is new.
Fragment attachment points can be denoted in SMILES by
the wildcard atom (*, atomic number 0).
Daylight Chemical Information Systems Inc.