Searching Combinatorial Fragment Spaces with Feature Trees

Searching Combinatorial Fragment Spaces with Feature Trees 

So far, we have used the Feature Tree descriptor in pairwise comparisons. Most of the practical applications of molecular similarity can be reduced to the problem of comparing a pair of molecules. In some applications, however, it is extremely in- 

In order to solve this task, we will again develop a dynamic programming scheme as in the case of pairwise Feature Tree comparisons. For every directed cut in the query tree and every link type in the fragment space, we would like to know the most similar fragment of the space under the assumption that the link of the fragment is matched to the atom behind the directed cut (see Fig. 4.12). For all pairs of directed cuts and link types, a list of the most similar 

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Searching Combinatorial Fragment Spaces with Feature Trees I 99... 

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