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 don’t count as valid parts of S. - MCSs are not always uniquely defined.