Example Programs: MAPRXN

What it does:

Uses Reaction SMARTS searching for determination of reaction maps.

• Takes a Reaction SMARTS arguement, 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 molecules.
• 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.