Daylight Summer School 2001, June 5-7, Santa Fe, NM

Reaction SMILES and SMIRKS

Reaction SMILES

Just as a SMILES represents a molecule, a reaction SMILES represents the molecules in a chemical reaction. Reaction SMILES consist of potentially three parts each separated by a ">":



Atom Mapping

Reaction processing occurs by the use of Atom Maps. The atom map tells the computer which atoms are the same on the reactant and products sides of the reaction. Example

[CH2:1]=[CH:2][CH:3]=[CH:4][CH2:5][H:6]>> [H:6][CH2:1][CH:2]=[CH:3][CH:4]=[CH2:5]

Searching Reactions



A transform is a generic reaction defined in the Daylight world by a SMIRKS. SMIRKS is a hybrid language of SMILES and SMARTS which meets the requirements of reaction expressions: The SMIRKS rules are as follows: