Algorithmic strategies in combinatorial chemistry
SODA '00 Proceedings of the eleventh annual ACM-SIAM symposium on Discrete algorithms
Computers and Intractability: A Guide to the Theory of NP-Completeness
Computers and Intractability: A Guide to the Theory of NP-Completeness
Parameterized Complexity Theory (Texts in Theoretical Computer Science. An EATCS Series)
Parameterized Complexity Theory (Texts in Theoretical Computer Science. An EATCS Series)
Deconstructing Intractability: A Case Study for Interval Constrained Coloring
CPM '09 Proceedings of the 20th Annual Symposium on Combinatorial Pattern Matching
ISAAC'06 Proceedings of the 17th international conference on Algorithms and Computation
Multigraph realizations of degree sequences: Maximization is easy, minimization is hard
Operations Research Letters
Parameterized Complexity
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Given a vertex-weighted tree T, the split of an edge xy in T is min{sx, sy} where sx (respectively, sy) is the sum of all weights of vertices that are closer to x than to y (respectively, closer to y than to x) in T. Given a set of weighted vertices V and a multiset of splits S, we consider the problem of constructing a tree on V whose splits correspond to S. The problem is known to be NP-complete, even when all vertices have unit weight and the maximum vertex degree of T is required to be no more than 4. We show that the problem is strongly NP-complete when T is required to be a path. For this variant we exhibit an algorithm that runs in polynomial time when the number of distinct vertex weights is constant.We also show that the problem is NP-complete when all vertices have unit weight and the maximum degree of T is required to be no more than 3, and it remains NP-complete when all vertices have unit weight and T is required to be a caterpillar with unbounded hair length and maximum degree at most 3. Finally, we shortly discuss the problem when the vertex weights are not given but can be freely chosen by an algorithm. The considered problem is related to building libraries of chemical compounds used for drug design and discovery. In these inverse problems, the goal is to generate chemical compounds having desired structural properties, as there is a strong correlation between structural properties, such as the Wiener index, which is closely connected to the considered problem, and biological activity.