Algorithmics of Atom-Atom Mapping
Maximum Common Atom Environment
- while there are unassigned atoms
- find atom pair i, j of reactant atom i and product atom j, that have same atom environment to the maximum level
- map this pair
- use these atoms as a seeds to perform a backtracking search tomatch connected sub-trees rooted at i and j respectively
- discard mapping of disconnected atoms
Mapping By Common Mechanism
- for all reaction rxn
- for all common transformations t
- apply t to reactants of rxn
- if result matches products of rxn => mapping found