SUPPORTING DATA:

Atom Map

An atom n-tuple over the entire reaction. It contains the 'map class' property values for the atoms in the reaction, excluding the agent atoms.

An atom map is optional. Can be omitted, or only partially included. Can have multiple atom maps for a given reaction.

The plan is for the atom map representation to change between now and release 4.51. The map will become part of the specification of an Isomeric SMILES.

Component n-tuple

A new normalization, which is a list of data over a reaction, n-values per component. (like the atom n-tuple, but over each of the '+' or '>' separated components in a reaction).
• Stoichiometry - Numeric.

• Molecule type - User-defined in the reaction. (eg. catalyst, solvent, byproduct)

Yield/Equilibrium

Data, as <value;R;P>

(R & P signify the reactant and product molecule upon which the value is based. "key reactant" and "key product", if applicable).