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Table 3 Illustrated are specific compound structures found to be similar using NN and DGA and not using MFP

From: HSQC spectral based similarity matching of compounds using nearest neighbours and a fast discrete genetic algorithm

Compound A

Compound B

Categories

  

MFP

NN

DGA

24

32

4

1

1

24

42

5

2

2

26

32

5

2

2

30

33

4

3

3

32

42

4

2

3

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Journal of Cheminformatics

ISSN: 1758-2946

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