Bond Order

Bond order is essential for several applications in chemistry. Unfortunately, this information is omitted in many data formats of molecule graphs. We present a java-based program that computes bond order assignments of molecule graphs using a penalty function as suggested by Wang et al. 2006. This program implements our tree decomposition-based dynamic programming algorithm introduced in Böcker et al. 2009. A C++ implementation of our algorithm will be integrated in the Biochemical Algorithms Library (BALL).