Example Programs: MAPRXN
What it does:
Uses Reaction SMARTS searching for determination of reaction maps.
Takes a Reaction SMARTS argument, and Reaction SMILES on input.
Performs an exhaustive SMARTS search of the SMARTS against the SMILES.
For each match, masks out the matched atoms and examines the remaining
If the leftover parts between the reactant and product are identical,
then the reaction is a match. Map the atoms and output the reaction.
What it illustrates:
"Template-based" atom mapper.
An approach for searching without using atom maps explicitly.