Enumeration method for chemical compounds containing naphthalene rings

Abstract

We extend our previously developed enumeration methods in breadth first search order, and propose an algorithm for enumerating all non-redundant chemical compounds containing naphthalene rings as cyclic structures. We deal with a naphthalene ring as two special atoms with a special bond, and enumerate tree structures instead of general graphs. For evaluation of the performance, we compared the computational time with that of MOLGEN, a well-known enumeration tool. The results show that our algorithm is much faster than MOLGEN.