Algorithmics of Atom-Atom Mapping
Maximum Common Substructure Algorithms
- What is a Maximum Common Substructure?
- Given two structures R and P, find a substructure S thatis contained in R and P such that adding any atom or bondto S would be no longer a substructure in either R, P, or both.Note: - Typically, isolated atoms donít count as valid parts of S. - MCSs are not always uniquely defined.
- How can we use an MCS for Reaction Mapping?Given matches RS and PS of S in R and P, respectively. Then theatoms that map to the same node of S form an atom mapping class.Any atom in R and S that is not part of the match becomes unmapped.