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Table 3 The set of descriptors with distinctive values for the atomIds of CH3 protons from NMRshiftDB-molid: 10019871 at heavy atom 16 and 17, from figure 10 (topleft).

From: Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction

 

10189925

10189928

PkcPeriod12spat

20.00

40.00

PkcPeriod13spat

40.00

20.00

PkcPeriod15spat

20.00

40.00

PkcPiEN16spat

16.57

0.00

PkcSigmaEN12spat

73.73

79.00

PkcSigmaEN13spat

78.73

73.60

PkcSigmaEN15spat

80.59

97.03

PkcValenceelectrons12spat

14.29

57.14

PkcValenceelectrons13spat

57.14

14.29

PkcValenceelectrons15spat

14.29

85.71

PkcVdwradius12spat

57.14

80.95

PkcVdwradius13spat

80.95

57.14

PkcVdwradius15spat

57.14

72.38

PkHyb15spat

0.00

100.00

SpaMindistToHy08spat

38.80

29.55

SpaMindistToHy12spat

42.07

29.40

SpaMindistToHy14spat

42.40

36.07

SpaMindistToHy15spat

37.96

25.46

SpaMindistToHy16spat

39.37

29.20

SpatAvdistohy12spat

44.16

37.44

SpatAvdistohy14spat

44.58

37.87

SpatAvdistohy15spat

43.27

34.91

SpatAvdistohy16spat

42.74

36.12

SpatDisttoatom12spat

42.70

36.98

SpatDisttoatom14spat

44.74

37.29

SpatDisttoatom15spat

43.94

37.62

SpatDisttoatom16spat

41.95

35.81

TopoBondsToAtom08spat

15.79

21.05