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Definition and Detection of Outliers in Chemical Space #

✍ Scribed by Casalegno, Mosè; Sello, Guido; Benfenati, Emilio


Book ID
118040915
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
135 KB
Volume
48
Category
Article
ISSN
0095-2338

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Chemical fragments in real space: Defini
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## Abstract The physical and chemical meaning of real space molecular fragments resulting from arbitrary partitions of the density is reviewed under a common unifying formalism. Both fuzzy (interpenetrating) and non‐fuzzy (exhaustive) decompositions are treated on an equal basis. Density decomposit