BREADTH-FIRST SEARCH APPROACH TO ENUMERATION OF TREE-LIKE CHEMICAL COMPOUNDS
نویسندگان
چکیده
منابع مشابه
Breadth-First Search Approach to Enumeration of Tree-like Chemical Compounds
Molecular enumeration plays a basic role in the design of drugs, which has been studied by mathematicians, computer scientists, and chemists for quite a long time. Although many researchers are involved in developing enumeration algorithms specific to drug design systems, molecular enumeration is still a hard problem to date due to its exponentially increasing large search space with larger num...
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ved. Consider a connected undirected graph (V ,E) with a real-valued function f defined on the vertices. For real h, let the h-threshold set Vh be the set of vertices x with f (x) h. The algorithm of Salembier e.a. [4] computes the connected components of all sets Vh in a single computation. Here, we present a simplification of the algorithm together with a proof of correctness. Let us use the ...
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ژورنال
عنوان ژورنال: Journal of Bioinformatics and Computational Biology
سال: 2013
ISSN: 0219-7200,1757-6334
DOI: 10.1142/s0219720013430075