What are SMIRKS string representations for generic reactions?

SMIRKS is a restricted version of reaction SMARTS involving changes in atom-bond patterns with these additional rules:

• The reactant and product sides of the transformation are required to have the same numbers and types of mapped atoms and the atom maps must be pairwise. However, non-mapped atoms may be added or deleted during a transformation
• Stoichiometry is defined to be 1-1 for all atoms in the reactant and product for a transformation. Hence, if non-unit stoichiometry is desired, reactants or products must be repeated.
• Explicit hydrogens that are used on one side of a transformation must appear explicitly on the other side of the transformation and must be mapped.
• Bond expressions must be valid SMILES (no bond queries allowed).
• Atomic expressions may be any valid atomic SMARTS expression for nodes where the bonding (connectivity and bond order) doesn't change. Otherwise, the atomic expressions must be valid SMILES.

For more information, see "SMIRKS - A Reaction Transform Language" at daylight.com.

⇒ RXN - Reaction File Format

⇐ SMARTS for Reaction Patterns

⇑ Reaction Presentations and File Formats

⇑⇑ Reaction FAQ